Molecule

ID:17550

General Information
Structure
Molecular Formula
C₁₃H₁₂ClNO
Molecular Mass
233.69348
Exact Mass
233.06074169
Charge
0
InChI
InChI=1S/C13H12ClNO/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,13,16H,15H2
InChIKey
PAHDPXOLONPKTP-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)C(c1ccccc1)O)N
Isomeric Smiles
c1(C(c2ccccc2)O)c(ccc(c1)Cl)N
Calculated Properties
JChem
Acid pKa
13.628217
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.7646914
LogD (pH = 7.4)
2.7652476
Log P
2.765255
Molar Refractivity
66.6619
Polarizability
25.360687
Polar Surface Area
46.25
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