Molecule
ID:18929
General Information
Molecular Formula
C₁₂H₁₀N₄O
Molecular Mass
226.234
Exact Mass
226.08546096
Charge
0
InChI
InChI=1S/C12H10N4O/c1-7-3-9-5-10(6-17)12-13-14-15-16(12)11(9)4-8(7)2/h3-6H,1-2H3
InChIKey
XRNDNFGZLUXZFL-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc2cc(C)c(cc2n2c1nnn2)C
Isomeric Smiles
n12c(c(cc3c2cc(c(c3)C)C)C=O)nnn1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.5611556
LogD (pH = 7.4)
2.5611556
Log P
2.5611556
Molar Refractivity
77.1449
Polarizability
24.460785
Polar Surface Area
60.15
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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