Molecule

ID:136503

General Information
Structure
MolImage
Molecular Formula
C₇H₁₆ClNO₃
Molecular Mass
197.65984
Exact Mass
197.08187106
Charge
0
InChI
InChI=1S/C7H15NO3.ClH/c1-8(2,3)5-6(9)4-7(10)11;/h6,9H,4-5H2,1-3H3;1H
InChIKey
JXXCENBLGFBQJM-UHFFFAOYSA-N
Canonic Smiles
OC(C[N+](C)(C)C)CC(=O)O.[Cl-]
Isomeric Smiles
C[N+](CC(CC(=O)O)O)(C)C.[Cl-]
Calculated Properties
JChem
Acid pKa
4.1961756
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-4.134386
LogD (pH = 7.4)
-4.1171994
Log P
-4.887506
Molar Refractivity
52.6482
Polarizability
16.279417
Polar Surface Area
57.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation