Molecule

ID:114341

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃OS
Molecular Mass
205.23638
Exact Mass
205.03098286
Charge
0
InChI
InChI=1S/C9H7N3OS/c13-8-4-7(11-9(14)12-8)6-2-1-3-10-5-6/h1-5H,(H2,11,12,13,14)
InChIKey
NYXRBRUQEKMUNM-UHFFFAOYSA-N
Canonic Smiles
O=c1cc([nH]c(=S)[nH]1)c1cccnc1
Isomeric Smiles
[nH]1c(=S)[nH]c(cc1=O)c1cnccc1
Calculated Properties
JChem
Acid pKa
8.058613
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.07316755
LogD (pH = 7.4)
0.029158203
Log P
0.1148107
Molar Refractivity
57.4864
Polarizability
21.678213
Polar Surface Area
54.02
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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