Molecule

ID:55113

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂ClNO₃
Molecular Mass
181.61738
Exact Mass
181.05057093
Charge
0
InChI
InChI=1S/C6H11NO3.ClH/c8-6(9)3-5-4-7-1-2-10-5;/h5,7H,1-4H2,(H,8,9);1H
InChIKey
ZLGFQSPNFIEARF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1CNCCO1.Cl
Isomeric Smiles
C1CNCC(O1)CC(=O)O.Cl
Calculated Properties
JChem
Acid pKa
4.0798106
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.1182837
LogD (pH = 7.4)
-3.1251283
Log P
-3.1097333
Molar Refractivity
34.2221
Polarizability
13.865244
Polar Surface Area
58.56
Rotatable Bonds
2
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
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References
Bioactivity
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