Molecule

ID:22649

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁ClN₂O
Molecular Mass
246.69224
Exact Mass
246.05599066
Charge
0
InChI
InChI=1S/C13H11ClN2O/c14-10-4-1-3-9(7-10)13(17)16-12-6-2-5-11(15)8-12/h1-8H,15H2,(H,16,17)
InChIKey
KGAYYFPEUVSJQJ-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)NC(=O)c1cccc(c1)Cl
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1)c1cc(Cl)ccc1
Calculated Properties
JChem
Acid pKa
12.784051
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.8339288
LogD (pH = 7.4)
2.8401675
Log P
2.8402493
Molar Refractivity
71.0967
Polarizability
25.94061
Polar Surface Area
55.12
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