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331963-97-4 molecular structure
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2-[(1-cyclohexyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid

ChemBase ID: 311758
Molecular Formular: C15H18N2O2S
Molecular Mass: 290.38062
Monoisotopic Mass: 290.10889883
SMILES and InChIs

SMILES:
c1(n(c2c(n1)cccc2)C1CCCCC1)SCC(=O)O
Canonical SMILES:
OC(=O)CSc1nc2c(n1C1CCCCC1)cccc2
InChI:
InChI=1S/C15H18N2O2S/c18-14(19)10-20-15-16-12-8-4-5-9-13(12)17(15)11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2,(H,18,19)
InChIKey:
TUBXMRNWYPJFOL-UHFFFAOYSA-N

Cite this record

CBID:311758 http://www.chembase.cn/molecule-311758.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1-cyclohexyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid
IUPAC Traditional name
[(1-cyclohexyl-1,3-benzodiazol-2-yl)sulfanyl]acetic acid
Synonyms
[(1-cyclohexyl-1H-benzimidazol-2-yl)thio]acetic acid
CAS Number
331963-97-4
MDL Number
MFCD01128201

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4905407  LogD (pH = 7.4) 0.7803302 
Log P 3.2371492  Molar Refractivity 79.3438 cm3
Polarizability 32.14333 Å3 Polar Surface Area 55.12 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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