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66630-70-4 molecular structure
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2-phenyl-1H-1,3-benzodiazole-6-carboxylic acid

ChemBase ID: 73636
Molecular Formular: C14H10N2O2
Molecular Mass: 238.2414
Monoisotopic Mass: 238.07422757
SMILES and InChIs

SMILES:
n1c(c2ccccc2)[nH]c2cc(ccc12)C(=O)O
Canonical SMILES:
OC(=O)c1ccc2c(c1)[nH]c(n2)c1ccccc1
InChI:
InChI=1S/C14H10N2O2/c17-14(18)10-6-7-11-12(8-10)16-13(15-11)9-4-2-1-3-5-9/h1-8H,(H,15,16)(H,17,18)
InChIKey:
SDDSSZSKEQLSGW-UHFFFAOYSA-N

Cite this record

CBID:73636 http://www.chembase.cn/molecule-73636.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenyl-1H-1,3-benzodiazole-6-carboxylic acid
IUPAC Traditional name
2-phenyl-3H-1,3-benzodiazole-5-carboxylic acid
Synonyms
2-Phenyl-1H-benzimidazole-6-carboxylic acid
2-Phenyl-3H-benzimidazole-5-carboxylic acid
CAS Number
66630-70-4
MDL Number
MFCD06245479
PubChem SID
162038555
PubChem CID
617230

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
OR01759 external link Add to cart Please log in.
Data Source Data ID
PubChem 617230 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2199697  H Acceptors
H Donor LogD (pH = 5.5) 1.293724 
LogD (pH = 7.4) -0.17753464  Log P 1.6458461 
Molar Refractivity 77.3263 cm3 Polarizability 27.260149 Å3
Polar Surface Area 65.98 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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