Molecule

ID:16439

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₂
Molecular Mass
243.26122
Exact Mass
243.10077667
Charge
0
InChI
InChI=1S/C13H13N3O2/c17-9-10-12(15-6-3-4-7-15)14-11-5-1-2-8-16(11)13(10)18/h1-2,5,8-9H,3-4,6-7H2
InChIKey
RHNGZTCFFBHLQN-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(nc2n(c1=O)cccc2)N1CCCC1
Isomeric Smiles
c1(c(c(=O)n2c(n1)cccc2)C=O)N1CCCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.6868853
LogD (pH = 7.4)
0.68691915
Log P
0.68691957
Molar Refractivity
78.6243
Polarizability
24.92886
Polar Surface Area
52.98
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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