Molecule

ID:88227

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O
Molecular Mass
227.26182
Exact Mass
227.10586205
Charge
0
InChI
InChI=1S/C13H13N3O/c1-9(17)16-5-3-13-11(8-16)6-10-7-14-4-2-12(10)15-13/h2,4,6-7H,3,5,8H2,1H3
InChIKey
HEDZASSWOOAYDV-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N1CCc2c(C1)cc1c(n2)ccnc1
Isomeric Smiles
n1c2ccncc2cc2c1CCN(C2)C(=O)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.13210441
LogD (pH = 7.4)
0.15098386
Log P
0.15123108
Molar Refractivity
63.3681
Polarizability
25.730223
Polar Surface Area
46.09
Rotatable Bonds
0
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
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References
Bioactivity
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