Molecule

ID:37979

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₃N₃O₂
Molecular Mass
315.32542
Exact Mass
315.10077667
Charge
0
InChI
InChI=1S/C19H13N3O2/c23-19(24)15-12-20-22-17(14-9-5-2-6-10-14)11-16(21-18(15)22)13-7-3-1-4-8-13/h1-12H,(H,23,24)
InChIKey
NBUWTJDQENNHHB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnn2c1nc(cc2c1ccccc1)c1ccccc1
Isomeric Smiles
c12n(c(cc(n2)c2ccccc2)c2ccccc2)ncc1C(=O)O
Calculated Properties
JChem
Acid pKa
3.4646957
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8838482
LogD (pH = 7.4)
0.5248131
Log P
3.9108577
Molar Refractivity
100.8077
Polarizability
36.671326
Polar Surface Area
67.49
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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