Molecule

ID:56094

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O
Molecular Mass
227.26182
Exact Mass
227.10586205
Charge
0
InChI
InChI=1S/C13H13N3O/c14-9-6-7-11(12(15)8-9)13(17)16-10-4-2-1-3-5-10/h1-8H,14-15H2,(H,16,17)
InChIKey
DLHWNBZHYWNPIG-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)N)C(=O)Nc1ccccc1
Isomeric Smiles
c1(C(=O)Nc2ccccc2)c(cc(cc1)N)N
Calculated Properties
JChem
Acid pKa
12.825963
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.0529916
LogD (pH = 7.4)
2.0572228
Log P
2.0572786
Molar Refractivity
70.9923
Polarizability
25.217363
Polar Surface Area
81.14
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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