Molecule

ID:14307

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂N₄O
Molecular Mass
264.28198
Exact Mass
264.10111102
Charge
0
InChI
InChI=1S/C15H12N4O/c16-7-12-14(9-2-1-5-19-8-9)11-4-3-10(17)6-13(11)20-15(12)18/h1-6,8,14H,17-18H2
InChIKey
RERQDENPVRSMPR-UHFFFAOYSA-N
Canonic Smiles
N#CC1=C(N)Oc2c(C1c1cccnc1)ccc(c2)N
Isomeric Smiles
C1(c2c(OC(=C1C#N)N)cc(cc2)N)c1cccnc1
Calculated Properties
JChem
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.9076977
LogD (pH = 7.4)
0.98570126
Log P
0.9868055
Molar Refractivity
85.6265
Polarizability
28.203268
Polar Surface Area
97.95
Rotatable Bonds
1
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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