VGL
PYRAZINE-2-CARBOXYLIC ACID
Created: | 2009-09-15 |
Last modified: | 2021-03-01 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 13 |
Chiral Atom Count | 0 |
Bond Count | 13 |
Aromatic Bond Count | 6 |
Chemical Component Summary | |
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Name | PYRAZINE-2-CARBOXYLIC ACID |
Synonyms | PYRAZINOIC ACID |
Systematic Name (OpenEye OEToolkits) | pyrazine-2-carboxylic acid |
Formula | C5 H4 N2 O2 |
Molecular Weight | 124.097 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(O)c1nccnc1 |
SMILES | CACTVS | 3.352 | OC(=O)c1cnccn1 |
SMILES | OpenEye OEToolkits | 1.6.1 | c1cnc(cn1)C(=O)O |
Canonical SMILES | CACTVS | 3.352 | OC(=O)c1cnccn1 |
Canonical SMILES | OpenEye OEToolkits | 1.6.1 | c1cnc(cn1)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9) |
InChIKey | InChI | 1.03 | NIPZZXUFJPQHNH-UHFFFAOYSA-N |
Related Resource References
Resource Name | Reference |
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Pharos | CHEMBL613 |
PubChem | 1047 |
ChEMBL | CHEMBL613 |
ChEBI | CHEBI:71311 |
CCDC/CSD | PYAZAC02, VOLRIA, JOWZIG, PYAZAC01, JOXBEF, JOWZIG01, PYAZAC |
COD | 2214203, 2207725 |