Molecule

ID:62098

General Information
Structure
Molecular Formula
C₁₃H₁₇ClN₂O
Molecular Mass
252.73988
Exact Mass
252.10294085
Charge
0
InChI
InChI=1S/C13H17ClN2O/c1-10(17)16-6-3-11(4-7-16)8-12-2-5-15-13(14)9-12/h2,5,9,11H,3-4,6-8H2,1H3
InChIKey
UOANGECMGDLMPH-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N1CCC(CC1)Cc1ccnc(c1)Cl
Isomeric Smiles
N1(C(=O)C)CCC(Cc2cc(ncc2)Cl)CC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7392921
LogD (pH = 7.4)
1.7393701
Log P
1.7393711
Molar Refractivity
69.3551
Polarizability
26.501055
Polar Surface Area
33.2
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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