Molecule

ID:30705

General Information
Structure
Molecular Formula
C₁₀H₁₆ClNO₃
Molecular Mass
233.69194
Exact Mass
233.08187106
Charge
0
InChI
InChI=1S/C10H15NO3.ClH/c1-10(2,3)8-6(5-11)4-7(14-8)9(12)13;/h4H,5,11H2,1-3H3,(H,12,13);1H
InChIKey
NAOBXCWAVCSSBI-UHFFFAOYSA-N
Canonic Smiles
NCc1cc(oc1C(C)(C)C)C(=O)O.Cl
Isomeric Smiles
c1(oc(cc1CN)C(=O)O)C(C)(C)C.Cl
Calculated Properties
JChem
Acid pKa
2.8919585
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.9815927
LogD (pH = 7.4)
-0.99234563
Log P
-0.98131114
Molar Refractivity
52.7219
Polarizability
20.209013
Polar Surface Area
76.46
Rotatable Bonds
3
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