Molecule

ID:133071

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂ClNO₃
Molecular Mass
193.62808
Exact Mass
193.05057093
Charge
0
InChI
InChI=1S/C7H12ClNO3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
InChIKey
LJRISAYPKJORFZ-LURJTMIESA-N
Canonic Smiles
ClCC(=O)N[C@H](C(=O)O)C(C)C
Isomeric Smiles
CC(C)[C@@H](C(=O)O)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
3.804101
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.033259
LogD (pH = 7.4)
-2.5955
Log P
0.66497433
Molar Refractivity
43.6899
Polarizability
17.340496
Polar Surface Area
66.4
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
暂无数据
点击上传数据
References
Bioactivity
Navigation