Molecule

ID:130679

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂ClNO₂
Molecular Mass
177.62868
Exact Mass
177.05565631
Charge
0
InChI
InChI=1S/C7H11NO2.ClH/c1-8-4-2-3-6(5-8)7(9)10;/h3H,2,4-5H2,1H3,(H,9,10);1H
InChIKey
PIVDNPNYIBGXPL-UHFFFAOYSA-N
Canonic Smiles
CN1CC(=CCC1)C(=O)O.Cl
Isomeric Smiles
CN1CCC=C(C1)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.7813406
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.4627926
LogD (pH = 7.4)
-2.462997
Log P
-2.4583297
Molar Refractivity
39.0919
Polarizability
14.704802
Polar Surface Area
40.54
Rotatable Bonds
1
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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