Molecule

ID:17706

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁N₃O₂
Molecular Mass
253.25604
Exact Mass
253.08512661
Charge
0
InChI
InChI=1S/C14H11N3O2/c18-13(19)9-17-12-7-2-1-5-10(12)16-14(17)11-6-3-4-8-15-11/h1-8H,9H2,(H,18,19)
InChIKey
BQOOVBGIRDZHNL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1c(nc2c1cccc2)c1ccccn1
Isomeric Smiles
n1(c(nc2c1cccc2)c1ncccc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.068997
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.70526636
LogD (pH = 7.4)
-0.9674329
Log P
2.1541116
Molar Refractivity
78.5225
Polarizability
28.21891
Polar Surface Area
68.01
Rotatable Bonds
3
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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