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802904-66-1 molecular structure
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2-{3-[(4-chlorophenyl)sulfanyl]-4-acetamido-2-methyl-1H-indol-1-yl}acetic acid

ChemBase ID: 313068
Molecular Formular: C19H17ClN2O3S
Molecular Mass: 388.86788
Monoisotopic Mass: 388.06484109
SMILES and InChIs

SMILES:
c1cc(c2c(c1)n(c(c2Sc1ccc(cc1)Cl)C)CC(=O)O)NC(=O)C
Canonical SMILES:
CC(=O)Nc1cccc2c1c(Sc1ccc(cc1)Cl)c(n2CC(=O)O)C
InChI:
InChI=1S/C19H17ClN2O3S/c1-11-19(26-14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)
InChIKey:
JWYIGNODXSRKGP-UHFFFAOYSA-N

Cite this record

CBID:313068 http://www.chembase.cn/molecule-313068.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{3-[(4-chlorophenyl)sulfanyl]-4-acetamido-2-methyl-1H-indol-1-yl}acetic acid
IUPAC Traditional name
{3-[(4-chlorophenyl)sulfanyl]-4-acetamido-2-methylindol-1-yl}acetic acid
Synonyms
AZD1981
CAS Number
802904-66-1

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S7263 external link Add to cart
Data Source Data ID Price
Selleck Chemicals
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8466742  H Acceptors
H Donor LogD (pH = 5.5) 2.3466027 
LogD (pH = 7.4) 0.7634081  Log P 4.003733 
Molar Refractivity 105.6274 cm3 Polarizability 40.864624 Å3
Polar Surface Area 71.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
GPR expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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