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MFCD00245074 molecular structure
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2-amino-7-methyl-4-(naphthalen-2-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

ChemBase ID: 74561
Molecular Formular: C21H18N2O2
Molecular Mass: 330.37982
Monoisotopic Mass: 330.13682783
SMILES and InChIs

SMILES:
O1C2=C(C(c3ccc4ccccc4c3)C(=C1N)C#N)C(=O)CC(C2)C
Canonical SMILES:
N#CC1=C(N)OC2=C(C1c1ccc3c(c1)cccc3)C(=O)CC(C2)C
InChI:
InChI=1S/C21H18N2O2/c1-12-8-17(24)20-18(9-12)25-21(23)16(11-22)19(20)15-7-6-13-4-2-3-5-14(13)10-15/h2-7,10,12,19H,8-9,23H2,1H3
InChIKey:
WDPHEUAANZONJB-UHFFFAOYSA-N

Cite this record

CBID:74561 http://www.chembase.cn/molecule-74561.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-7-methyl-4-(naphthalen-2-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
IUPAC Traditional name
2-amino-7-methyl-4-(naphthalen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
Synonyms
2-Amino-7-methyl-4-(2-naphthyl)-5-oxo-4,6,7,8-tetrahydro2H-chromene-3-carbonitrile
MDL Number
MFCD00245074
PubChem SID
162039480
PubChem CID
2737669

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2737669 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.990984  H Acceptors
H Donor LogD (pH = 5.5) 3.1484268 
LogD (pH = 7.4) 3.1485436  Log P 3.148545 
Molar Refractivity 107.0147 cm3 Polarizability 37.908222 Å3
Polar Surface Area 76.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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