Molecule

ID:62116

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇ClN₂O
Molecular Mass
252.73988
Exact Mass
252.10294085
Charge
0
InChI
InChI=1S/C13H17ClN2O/c1-10(17)16-6-2-3-12(9-16)7-11-4-5-13(14)15-8-11/h4-5,8,12H,2-3,6-7,9H2,1H3
InChIKey
MSSZBKMFJKLMTC-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N1CCCC(C1)Cc1ccc(nc1)Cl
Isomeric Smiles
N1(C(=O)C)CC(Cc2cnc(Cl)cc2)CCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8173118
LogD (pH = 7.4)
1.8173246
Log P
1.8173249
Molar Refractivity
69.2781
Polarizability
26.576153
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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