Molecule

ID:4277

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₄O₂
Molecular Mass
256.25998
Exact Mass
256.09602564
Charge
0
InChI
InChI=1S/C13H12N4O2/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(19)15-11/h4-5H,1-3H3,(H,16,18,19)
InChIKey
KPDQZGKJTJRBGU-UHFFFAOYSA-N
Canonic Smiles
Cc1cc2nc3c(=O)[nH]c(=O)nc3n(c2cc1C)C
Isomeric Smiles
Cn1c2nc(=O)[nH]c(=O)c2nc2c1cc(C)c(C)c2
Calculated Properties
JChem
Acid pKa
6.970145
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.6502671
LogD (pH = 7.4)
1.1105909
Log P
1.6645666
Molar Refractivity
72.0886
Polarizability
25.498087
Polar Surface Area
74.13
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.52
LOG S
-3.07
Solubility (Water)
2.18e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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