Molecule

ID:89397

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O
Molecular Mass
227.26182
Exact Mass
227.10586205
Charge
0
InChI
InChI=1S/C13H13N3O/c14-10-3-1-9(2-4-10)13(17)16-12-7-5-11(15)6-8-12/h1-8H,14-15H2,(H,16,17)
InChIKey
XPAQFJJCWGSXGJ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)NC(=O)c1ccc(cc1)N
Isomeric Smiles
Nc1ccc(cc1)C(=O)Nc1ccc(cc1)N
Calculated Properties
JChem
Acid pKa
15.226553
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.3955376
LogD (pH = 7.4)
1.4071292
Log P
1.4072787
Molar Refractivity
70.9923
Polarizability
25.214857
Polar Surface Area
81.14
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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