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1H,3H,4H,5H-thiopyrano[4,3-b]indole-8-carboxylic acid
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ChemBase ID:
310512
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Molecular Formular:
C12H11NO2S
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Molecular Mass:
233.28624
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Monoisotopic Mass:
233.0510496
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SMILES and InChIs
SMILES:
c12c([nH]c3c1cc(C(=O)O)cc3)CCSC2
Canonical SMILES:
OC(=O)c1ccc2c(c1)c1CSCCc1[nH]2
InChI:
InChI=1S/C12H11NO2S/c14-12(15)7-1-2-10-8(5-7)9-6-16-4-3-11(9)13-10/h1-2,5,13H,3-4,6H2,(H,14,15)
InChIKey:
KWLCAPKPQWXVPQ-UHFFFAOYSA-N
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Cite this record
CBID:310512 http://www.chembase.cn/molecule-310512.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1H,3H,4H,5H-thiopyrano[4,3-b]indole-8-carboxylic acid
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IUPAC Traditional name
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1H,3H,4H,5H-thiopyrano[4,3-b]indole-8-carboxylic acid
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Synonyms
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1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxylic acid
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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2
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H Donor
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2
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LogD (pH = 5.5)
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0.36238885
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LogD (pH = 7.4)
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-1.1040137
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Log P
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2.2280297
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Molar Refractivity
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65.2429 cm3
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Polarizability
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25.630009 Å3
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Polar Surface Area
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53.09 Å2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent