Molecule

ID:35269

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆ClNO₃
Molecular Mass
269.72404
Exact Mass
269.08187106
Charge
0
InChI
InChI=1S/C13H16ClNO3/c1-9-7-15(5-4-13(16)17)8-10-6-11(14)2-3-12(10)18-9/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,17)
InChIKey
MDIQVARUQDEDGU-UHFFFAOYSA-N
Canonic Smiles
CC1CN(CCC(=O)O)Cc2c(O1)ccc(c2)Cl
Isomeric Smiles
c12c(OC(CN(C1)CCC(=O)O)C)ccc(c2)Cl
Calculated Properties
JChem
Acid pKa
3.2031362
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.38272575
LogD (pH = 7.4)
-0.53803366
Log P
-0.38487923
Molar Refractivity
69.1025
Polarizability
27.098455
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