Molecule

ID:53137

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₄O
Molecular Mass
252.27128
Exact Mass
252.10111102
Charge
0
InChI
InChI=1S/C14H12N4O/c15-7-9-1-3-10(4-2-9)18-14-11-5-6-12(19)13(11)16-8-17-14/h1-4,8,12,19H,5-6H2,(H,16,17,18)
InChIKey
YKTSVZRWKHWINV-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)Nc1ncnc2c1CCC2O
Isomeric Smiles
c12c(ncnc1Nc1ccc(cc1)C#N)C(CC2)O
Calculated Properties
JChem
Acid pKa
13.681732
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.9402776
LogD (pH = 7.4)
1.9506168
Log P
1.9507506
Molar Refractivity
71.1932
Polarizability
26.433912
Polar Surface Area
81.83
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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