Molecule

ID:85339

General Information
Structure
Molecular Formula
C₇H₁₂ClNO₂
Molecular Mass
177.62868
Exact Mass
177.05565631
Charge
0
InChI
InChI=1S/C7H11NO2.ClH/c9-7-3-5-1-2-6(4-7)8(5)10;/h5-6,10H,1-4H2;1H
InChIKey
UZOJEXZEYCUNDZ-UHFFFAOYSA-N
Canonic Smiles
ON1C2CCC1CC(=O)C2.Cl
Isomeric Smiles
N1(C2CC(=O)CC1CC2)O.Cl
Calculated Properties
JChem
Acid pKa
15.064145
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.06648947
LogD (pH = 7.4)
-0.06643204
Log P
-0.0664313
Molar Refractivity
35.8148
Polarizability
14.410695
Polar Surface Area
40.54
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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