Molecule

ID:31679

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClNO₃
Molecular Mass
271.73992
Exact Mass
271.09752112
Charge
0
InChI
InChI=1S/C13H17NO3.ClH/c1-17-12-6-5-10(9-11(12)13(15)16)14-7-3-2-4-8-14;/h5-6,9H,2-4,7-8H2,1H3,(H,15,16);1H
InChIKey
CECYWUPDZZHPJS-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1C(=O)O)N1CCCCC1.Cl
Isomeric Smiles
c1(cc(N2CCCCC2)ccc1OC)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
2.9367125
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.4034651
LogD (pH = 7.4)
-0.29521403
Log P
0.41896588
Molar Refractivity
66.348
Polarizability
24.801048
Polar Surface Area
49.77
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