Molecule
ID:83168
General Information
Molecular Formula
C₁₃H₁₇ClN₂O
Molecular Mass
252.73988
Exact Mass
252.10294085
Charge
0
InChI
InChI=1S/C13H17ClN2O/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(17)16-15/h5-9,11H,1-4,15H2,(H,16,17)
InChIKey
DWFIARWELZHSCS-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C1CCC(CC1)c1ccc(cc1)Cl
Isomeric Smiles
O=C(C1CCC(c2ccc(cc2)Cl)CC1)NN
Calculated Properties
JChem
Acid pKa
12.315735
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.8090906
LogD (pH = 7.4)
2.8115692
Log P
2.811606
Molar Refractivity
69.6006
Polarizability
26.909492
Polar Surface Area
55.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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