Molecule

ID:78467

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂ClNO₃
Molecular Mass
181.61738
Exact Mass
181.05057093
Charge
0
InChI
InChI=1S/C6H11NO3.ClH/c1-10-6(9)3-2-5(8)4-7;/h2-4,7H2,1H3;1H
InChIKey
UJYSYPVQHFNBML-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)CCC(=O)OC.Cl
Isomeric Smiles
NCC(=O)CCC(=O)OC.Cl
Calculated Properties
Provided by Enamine
CLogP
-0.67
H Donor
1
Polar Surface Area
69.39
Rotatable Bonds
5
JChem
Polar Surface Area
69.39
H Donor
1
H Acceptors
3
Rotatable Bonds
5
Lipinski's Rule of Five
true
Log P
-0.85
LogD (pH = 5.5)
-3.10
LogD (pH = 7.4)
-1.42
Acid pKa
17.16
Molar Refractivity
35.22
Polarizability
14.16
LOG S
0.34
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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