Molecule

ID:31950

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁N₃O₂
Molecular Mass
253.25604
Exact Mass
253.08512661
Charge
0
InChI
InChI=1S/C14H11N3O2/c1-9-7-13-15-11(10-5-3-2-4-6-10)8-12(14(18)19)17(13)16-9/h2-8H,1H3,(H,18,19)
InChIKey
SUQJLVBGOHXEBZ-UHFFFAOYSA-N
Canonic Smiles
Cc1nn2c(c1)nc(cc2C(=O)O)c1ccccc1
Isomeric Smiles
n12c(cc(nc1cc(n2)C)c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4054916
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.2896603
LogD (pH = 7.4)
-1.0124924
Log P
2.2015245
Molar Refractivity
80.263
Polarizability
27.433666
Polar Surface Area
67.49
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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