Molecule

ID:14028

General Information
Structure
MolImage
Molecular Formula
C₆H₁₀ClNO₂
Molecular Mass
163.6021
Exact Mass
163.04000625
Charge
0
InChI
InChI=1S/C6H9NO2.ClH/c8-6(9)5-2-1-3-7-4-5;/h2,7H,1,3-4H2,(H,8,9);1H
InChIKey
FGNUNVVTHHKDAM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1=CCCNC1.Cl
Isomeric Smiles
C1(=CCCNC1)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.764004
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.5910118
LogD (pH = 7.4)
-2.586214
Log P
-2.585321
Molar Refractivity
33.7972
Polarizability
12.87252
Polar Surface Area
49.33
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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