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7267-58-5 molecular structure
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[(2-methoxyphenyl)carbamothioyl]formic acid

ChemBase ID: 90724
Molecular Formular: C9H9NO3S
Molecular Mass: 211.23766
Monoisotopic Mass: 211.03031415
SMILES and InChIs

SMILES:
O=C(O)C(=S)Nc1ccccc1OC
Canonical SMILES:
COc1ccccc1NC(=S)C(=O)O
InChI:
InChI=1S/C9H9NO3S/c1-13-7-5-3-2-4-6(7)10-8(14)9(11)12/h2-5H,1H3,(H,10,14)(H,11,12)
InChIKey:
MJWRHELYXDAAKP-UHFFFAOYSA-N

Cite this record

CBID:90724 http://www.chembase.cn/molecule-90724.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2-methoxyphenyl)carbamothioyl]formic acid
IUPAC Traditional name
[(2-methoxyphenyl)carbamothioyl]formic acid
Synonyms
2-[(Carboxycarbonothioyl)amino]anisole
[(2-Methoxyphenyl)amino](thioxo)acetic acid
CAS Number
7267-58-5
PubChem SID
162077464
PubChem CID
11735974

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 11735974 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -4.1268187  H Acceptors
H Donor LogD (pH = 5.5) -0.10121648 
LogD (pH = 7.4) -1.4425533  Log P 1.9027487 
Molar Refractivity 57.17 cm3 Polarizability 21.634441 Å3
Polar Surface Area 58.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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