Molecule

ID:50023

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀ClN₃O
Molecular Mass
235.6696
Exact Mass
235.05123964
Charge
0
InChI
InChI=1S/C11H10ClN3O/c1-16-9-4-2-8(3-5-9)15-11-6-10(12)13-7-14-11/h2-7H,1H3,(H,13,14,15)
InChIKey
LRIFEKYQZZHNMN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)Nc1ncnc(c1)Cl
Isomeric Smiles
c1(ncnc(c1)Cl)Nc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
16.205067
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.750556
LogD (pH = 7.4)
2.7506678
Log P
2.7506692
Molar Refractivity
63.8513
Polarizability
23.736502
Polar Surface Area
47.04
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