Molecule
ID:34978
General Information
Molecular Formula
C₁₉H₁₃N₃O₂
Molecular Mass
315.32542
Exact Mass
315.10077667
Charge
0
InChI
InChI=1S/C19H13N3O2/c23-19(24)16-12-18-20-15(13-7-3-1-4-8-13)11-17(22(18)21-16)14-9-5-2-6-10-14/h1-12H,(H,23,24)
InChIKey
MFCIBMPTHZCBFX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nn2c(c1)nc(cc2c1ccccc1)c1ccccc1
Isomeric Smiles
n12c(cc(n1)C(=O)O)nc(cc2c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.1331465
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9565942
LogD (pH = 7.4)
0.84018034
Log P
4.296708
Molar Refractivity
100.4357
Polarizability
36.670967
Polar Surface Area
67.49
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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