Molecule

ID:71869

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClN₄S
Molecular Mass
226.68598
Exact Mass
226.00799492
Charge
0
InChI
InChI=1S/C8H7ClN4S/c9-6-4-2-1-3-5(6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14)
InChIKey
LCHRECYVKFDKAP-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1c1nnc(n1N)S
Isomeric Smiles
n1(c(nnc1c1c(cccc1)Cl)S)N
Calculated Properties
JChem
Acid pKa
7.3185787
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.328657
LogD (pH = 7.4)
1.0105522
Log P
1.3349972
Molar Refractivity
72.5133
Polarizability
22.630678
Polar Surface Area
56.73
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