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R3W : Summary
Code
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R3W
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One-letter code
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X
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Molecule name
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chloroacetic acid
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Systematic names
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Formula
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C2 H3 Cl O2
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Formal charge
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0
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Molecular weight
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94.497 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
ClCC(=O)O |
SMILES
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CACTVS |
3.370 |
OC(=O)CCl |
SMILES
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OpenEye OEToolkits |
1.7.0 |
C(C(=O)O)Cl |
Canonical SMILES
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CACTVS |
3.370 |
OC(=O)CCl |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
C(C(=O)O)Cl |
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IUPAC InChI | InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5) |
IUPAC InChI key | FOCAUTSVDIKZOP-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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8 (5 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2011-03-22
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Last modified at
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2023-03-29
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Status
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Released
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Obsoleted
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Not Assigned
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