Molecule

ID:86886

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈ClN₃O
Molecular Mass
233.65372
Exact Mass
233.03558957
Charge
0
InChI
InChI=1S/C11H8ClN3O/c12-10-6-8(3-5-14-10)11(16)15-9-2-1-4-13-7-9/h1-7H,(H,15,16)
InChIKey
DMQBAIHNPSSPKL-UHFFFAOYSA-N
Canonic Smiles
Clc1nccc(c1)C(=O)Nc1cccnc1
Isomeric Smiles
N(c1cnccc1)C(=O)c1cc(ncc1)Cl
Calculated Properties
JChem
Acid pKa
10.769252
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4259623
LogD (pH = 7.4)
1.4530354
Log P
1.4540076
Molar Refractivity
63.1438
Polarizability
23.099304
Polar Surface Area
54.88
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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