Molecule

ID:77539

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈ClN₃
Molecular Mass
205.64362
Exact Mass
205.04067495
Charge
0
InChI
InChI=1S/C10H8ClN3/c11-8-3-1-7(2-4-8)9-5-6-10(12)14-13-9/h1-6H,(H2,12,14)
InChIKey
UPKPYBJMJKISBG-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1ccc(nn1)N
Isomeric Smiles
n1nc(ccc1c1ccc(cc1)Cl)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1647913
LogD (pH = 7.4)
2.1782806
Log P
2.1784554
Molar Refractivity
58.3473
Polarizability
22.494703
Polar Surface Area
51.8
Rotatable Bonds
1
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