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methyl (3S)-2-benzoyl-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
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ChemBase ID:
195569
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Molecular Formular:
C21H20N2O3
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Molecular Mass:
348.3951
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Monoisotopic Mass:
348.14739251
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SMILES and InChIs
SMILES:
N1(C(c2c(C[C@H]1C(=O)OC)c1c([nH]2)cccc1)C)C(=O)c1ccccc1
Canonical SMILES:
COC(=O)[C@@H]1Cc2c(C(N1C(=O)c1ccccc1)C)[nH]c1c2cccc1
InChI:
InChI=1S/C21H20N2O3/c1-13-19-16(15-10-6-7-11-17(15)22-19)12-18(21(25)26-2)23(13)20(24)14-8-4-3-5-9-14/h3-11,13,18,22H,12H2,1-2H3/t13?,18-/m0/s1
InChIKey:
VZKPMJUPFWRIDG-UWBLVGDVSA-N
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Cite this record
CBID:195569 http://www.chembase.cn/molecule-195569.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (3S)-2-benzoyl-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
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IUPAC Traditional name
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methyl (3S)-2-benzoyl-1-methyl-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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15.286422
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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3.3067715
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LogD (pH = 7.4)
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3.3067718
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Log P
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3.3067718
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Molar Refractivity
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98.8338 cm3
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Polarizability
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39.03964 Å3
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Polar Surface Area
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62.4 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent