Molecule

ID:17985

General Information
Structure
Molecular Formula
C₁₁H₁₃ClN₂O₂
Molecular Mass
240.68612
Exact Mass
240.06655535
Charge
0
InChI
InChI=1S/C11H12N2O2.ClH/c1-8(6-11(14)15)13-7-12-9-4-2-3-5-10(9)13;/h2-5,7-8H,6H2,1H3,(H,14,15);1H
InChIKey
VJMPMBXKRWFLNL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(n1cnc2c1cccc2)C.Cl
Isomeric Smiles
n1(cnc2c1cccc2)C(CC(=O)O)C.Cl
Calculated Properties
JChem
Acid pKa
4.4434566
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5082376
LogD (pH = 7.4)
-0.98452044
Log P
0.6509926
Molar Refractivity
55.068
Polarizability
22.516085
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