Molecule

ID:13430

General Information
Structure
MolImage
Molecular Formula
C₇H₁₄ClNO₃
Molecular Mass
195.64396
Exact Mass
195.06622099
Charge
0
InChI
InChI=1S/C7H13NO3.ClH/c1-6(7(9)10)8-2-4-11-5-3-8;/h6H,2-5H2,1H3,(H,9,10);1H
InChIKey
ZKEGDUIFZVBHQV-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)N1CCOCC1.Cl
Isomeric Smiles
C1OCCN(C1)C(C(=O)O)C.Cl
Calculated Properties
JChem
Acid pKa
3.0623984
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.2538366
LogD (pH = 7.4)
-2.9007242
Log P
-2.2403429
Molar Refractivity
39.6411
Polarizability
15.687127
Polar Surface Area
49.77
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
References
Bioactivity
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