Molecule

ID:115299

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₄O₂
Molecular Mass
254.2441
Exact Mass
254.08037558
Charge
0
InChI
InChI=1S/C13H10N4O2/c18-12-11-10(5-3-7-15-11)16-13(19)17(12)8-9-4-1-2-6-14-9/h1-7H,8H2,(H,16,19)
InChIKey
AEQMOZSIIZITEN-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c2cccnc2c(=O)n1Cc1ccccn1
Isomeric Smiles
n1(c(=O)[nH]c2c(c1=O)nccc2)Cc1ncccc1
Calculated Properties
JChem
Acid pKa
10.7374
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3599974
LogD (pH = 7.4)
1.3766649
Log P
1.3770741
Molar Refractivity
68.0774
Polarizability
25.153324
Polar Surface Area
75.19
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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