Molecule

ID:118844

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁ClN₂O₂
Molecular Mass
262.69164
Exact Mass
262.05090528
Charge
0
InChI
InChI=1S/C13H11ClN2O2/c14-11-6-7-12(13(8-11)16(17)18)15-9-10-4-2-1-3-5-10/h1-8,15H,9H2
InChIKey
LTSBSRAZIKXNMH-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)[N+](=O)[O-])NCc1ccccc1
Isomeric Smiles
[N+](=O)(c1cc(ccc1NCc1ccccc1)Cl)[O-]
Calculated Properties
JChem
Acid pKa
13.721375
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.364526
LogD (pH = 7.4)
4.364526
Log P
4.364526
Molar Refractivity
72.9939
Polarizability
26.63245
Polar Surface Area
57.85
Rotatable Bonds
4
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