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1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2(15),3,5,7,9,11,13-heptaene-16-carboxylic acid
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ChemBase ID:
195605
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Molecular Formular:
C20H19N3O2
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Molecular Mass:
333.38376
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Monoisotopic Mass:
333.14772686
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SMILES and InChIs
SMILES:
C12(c3c(C(C1(C)C)(CC2)C)nc1c(n3)ccc2c1cccn2)C(=O)O
Canonical SMILES:
OC(=O)C12CCC(C2(C)C)(c2c1nc1ccc3c(c1n2)cccn3)C
InChI:
InChI=1S/C20H19N3O2/c1-18(2)19(3)8-9-20(18,17(24)25)16-15(19)23-14-11-5-4-10-21-12(11)6-7-13(14)22-16/h4-7,10H,8-9H2,1-3H3,(H,24,25)
InChIKey:
XKGSWHLEWGEIKY-UHFFFAOYSA-N
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Cite this record
CBID:195605 http://www.chembase.cn/molecule-195605.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2(15),3,5,7,9,11,13-heptaene-16-carboxylic acid
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IUPAC Traditional name
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1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2(15),3,5,7,9,11,13-heptaene-16-carboxylic 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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4.085137
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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2.2334392
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LogD (pH = 7.4)
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0.5781677
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Log P
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3.4041066
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Molar Refractivity
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90.495 cm3
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Polarizability
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38.31515 Å3
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Polar Surface Area
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75.97 Å2
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Rotatable Bonds
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1
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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