Molecule

ID:41972

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃S
Molecular Mass
177.22628
Exact Mass
177.03606824
Charge
0
InChI
InChI=1S/C8H7N3S/c9-8-10-3-1-7(11-8)6-2-4-12-5-6/h1-5H,(H2,9,10,11)
InChIKey
JNRJJYDIHGTTAE-UHFFFAOYSA-N
Canonic Smiles
Nc1nccc(n1)c1cscc1
Isomeric Smiles
n1c(nccc1c1cscc1)N
Calculated Properties
JChem
Acid pKa
16.510153
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7032237
LogD (pH = 7.4)
1.7129872
Log P
1.7131132
Molar Refractivity
49.2387
Polarizability
19.28323
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