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162214412 molecular structure
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6-amino-2-[4-(propan-2-yl)phenyl]-4H-chromen-4-one

ChemBase ID: 120059
Molecular Formular: C18H17NO2
Molecular Mass: 279.33308
Monoisotopic Mass: 279.12592879
SMILES and InChIs

SMILES:
c1(cc(=O)c2c(o1)ccc(c2)N)c1ccc(cc1)C(C)C
Canonical SMILES:
Nc1ccc2c(c1)c(=O)cc(o2)c1ccc(cc1)C(C)C
InChI:
InChI=1S/C18H17NO2/c1-11(2)12-3-5-13(6-4-12)18-10-16(20)15-9-14(19)7-8-17(15)21-18/h3-11H,19H2,1-2H3
InChIKey:
OWWOBWAJBLNJHG-UHFFFAOYSA-N

Cite this record

CBID:120059 http://www.chembase.cn/molecule-120059.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-2-[4-(propan-2-yl)phenyl]-4H-chromen-4-one
IUPAC Traditional name
6-amino-2-(4-isopropylphenyl)chromen-4-one
Synonyms
6-amino-2-(4-isopropylphenyl)-4H-chromen-4-one
PubChem SID
162214412
PubChem CID
31370636

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 31370636 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.775375  H Acceptors
H Donor LogD (pH = 5.5) 3.3766322 
LogD (pH = 7.4) 3.3833816  Log P 3.3834684 
Molar Refractivity 85.8624 cm3 Polarizability 31.862507 Å3
Polar Surface Area 52.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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