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2-[N-(carboxymethyl)-3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]acetic acid
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ChemBase ID:
200542
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Molecular Formular:
C18H19NO8
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Molecular Mass:
377.34536
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Monoisotopic Mass:
377.11106657
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SMILES and InChIs
SMILES:
c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)N(CC(=O)O)CC(=O)O
Canonical SMILES:
OC(=O)CN(C(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)O)CC(=O)O
InChI:
InChI=1S/C18H19NO8/c1-9-11-3-5-13(20)10(2)17(11)27-18(26)12(9)4-6-14(21)19(7-15(22)23)8-16(24)25/h3,5,20H,4,6-8H2,1-2H3,(H,22,23)(H,24,25)
InChIKey:
BQEONIQGGBBGNT-UHFFFAOYSA-N
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Cite this record
CBID:200542 http://www.chembase.cn/molecule-200542.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[N-(carboxymethyl)-3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]acetic acid
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IUPAC Traditional name
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[N-(carboxymethyl)-3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]acetic 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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3.0215895
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H Acceptors
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7
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H Donor
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3
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LogD (pH = 5.5)
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-3.3973253
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LogD (pH = 7.4)
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-6.018988
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Log P
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0.8534325
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Molar Refractivity
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91.862 cm3
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Polarizability
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35.240044 Å3
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Polar Surface Area
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141.44 Å2
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Rotatable Bonds
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7
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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