Molecule

ID:101261

General Information
Structure
Molecular Formula
C₁₁H₁₁ClN₂O₂
Molecular Mass
238.67024
Exact Mass
238.05090528
Charge
0
InChI
InChI=1S/C11H10N2O2.ClH/c14-11(15)10-3-1-9(2-4-10)7-13-6-5-12-8-13;/h1-6,8H,7H2,(H,14,15);1H
InChIKey
MZTHHEXWAYFTBJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)Cn1cncc1.Cl
Isomeric Smiles
n1cn(cc1)Cc1ccc(C(=O)O)cc1.Cl
Calculated Properties
JChem
Acid pKa
4.160525
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.63696784
LogD (pH = 7.4)
-0.08506234
Log P
0.67574584
Molar Refractivity
55.7783
Polarizability
20.830374
Polar Surface Area
55.12
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