Molecule

ID:40359

General Information
Structure
Molecular Formula
C₇H₁₂ClNO₂
Molecular Mass
177.62868
Exact Mass
177.05565631
Charge
0
InChI
InChI=1S/C7H12ClNO2/c8-4-7(10)9-5-6-2-1-3-11-6/h6H,1-5H2,(H,9,10)
InChIKey
OINOJHHVQJESIB-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NCC1CCCO1
Isomeric Smiles
C(=O)(NCC1OCCC1)CCl
Calculated Properties
JChem
Acid pKa
12.993929
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.14932056
LogD (pH = 7.4)
0.14931959
Log P
0.14932057
Molar Refractivity
42.3705
Polarizability
16.713133
Polar Surface Area
38.33
Rotatable Bonds
3
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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