Molecule

ID:66003

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄ClNO₂
Molecular Mass
227.68736
Exact Mass
227.07130637
Charge
0
InChI
InChI=1S/C11H13NO2.ClH/c13-11(14)10-9(6-7-12-10)8-4-2-1-3-5-8;/h1-5,9-10,12H,6-7H2,(H,13,14);1H/t9-,10+;/m1./s1
InChIKey
CUAVFLWYXFQKBH-UXQCFNEQSA-N
Canonic Smiles
OC(=O)[C@H]1NCC[C@@H]1c1ccccc1.Cl
Isomeric Smiles
[C@@H]1(C(=O)O)[C@@H](c2ccccc2)CCN1.Cl
Calculated Properties
JChem
Acid pKa
1.9832418
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.0699505
LogD (pH = 7.4)
-1.0698848
Log P
-1.0698608
Molar Refractivity
52.6309
Polarizability
20.840923
Polar Surface Area
49.33
Rotatable Bonds
2
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