Molecule

ID:59602

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃S
Molecular Mass
189.23698
Exact Mass
189.03606824
Charge
0
InChI
InChI=1S/C9H7N3S/c13-9-11-5-3-8(12-9)7-2-1-4-10-6-7/h1-6H,(H,11,12,13)
InChIKey
CGQNGCGHBQHWNP-UHFFFAOYSA-N
Canonic Smiles
S=c1[nH]ccc(n1)c1cccnc1
Isomeric Smiles
n1c(=S)[nH]ccc1c1cnccc1
Calculated Properties
JChem
Acid pKa
9.52629
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.908091
LogD (pH = 7.4)
0.9353712
Log P
0.938646
Molar Refractivity
55.6553
Polarizability
21.136675
Polar Surface Area
37.28
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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