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2-[(15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid
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ChemBase ID:
210222
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Molecular Formular:
C27H21N3O4
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Molecular Mass:
451.47334
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Monoisotopic Mass:
451.15320617
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SMILES and InChIs
SMILES:
N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1c(C(=O)O)cccc1
Canonical SMILES:
Cc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)O
InChI:
InChI=1S/C27H21N3O4/c1-15-10-12-16(13-11-15)24-23-19(17-6-2-4-8-20(17)28-23)14-22-25(31)30(27(34)29(22)24)21-9-5-3-7-18(21)26(32)33/h2-13,22,24,28H,14H2,1H3,(H,32,33)/t22-,24?/m0/s1
InChIKey:
KGFKTBGYKGVLBC-OWJIYDKWSA-N
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Cite this record
CBID:210222 http://www.chembase.cn/molecule-210222.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid
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IUPAC Traditional name
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2-[(15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid
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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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3.319309
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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2.4409
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LogD (pH = 7.4)
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1.1834753
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Log P
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4.605416
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Molar Refractivity
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125.8288 cm3
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Polarizability
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48.944824 Å3
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Polar Surface Area
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93.71 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