Molecule

ID:53379

General Information
Structure
Molecular Formula
C₁₉H₁₃N₃O₃
Molecular Mass
331.32482
Exact Mass
331.09569129
Charge
0
InChI
InChI=1S/C19H13N3O3/c23-18-15-11-20-16(14-9-5-2-6-10-14)21-17(15)22(19(24)25-18)12-13-7-3-1-4-8-13/h1-11H,12H2
InChIKey
DQPHISPPAGSQJI-UHFFFAOYSA-N
Canonic Smiles
O=c1oc(=O)c2c(n1Cc1ccccc1)nc(nc2)c1ccccc1
Isomeric Smiles
n1c(nc2c(c1)c(=O)oc(=O)n2Cc1ccccc1)c1ccccc1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
4.0632505
LogD (pH = 7.4)
4.063252
Log P
4.063252
Molar Refractivity
101.9437
Polarizability
35.143806
Polar Surface Area
72.39
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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