Molecule

ID:135605

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂ClNO₂
Molecular Mass
177.62868
Exact Mass
177.05565631
Charge
0
InChI
InChI=1S/C7H11NO2.ClH/c8-6-4-2-1-3-5(6)7(9)10;/h2,4-6H,1,3,8H2,(H,9,10);1H
InChIKey
UQGIRSZIKGUXTO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCC=CC1N.Cl
Isomeric Smiles
C1CC(C(C=C1)N)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
4.0633903
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.9288849
LogD (pH = 7.4)
-1.917122
Log P
-1.916768
Molar Refractivity
37.9815
Polarizability
14.704802
Polar Surface Area
63.32
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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