Molecule

ID:5173

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃OS
Molecular Mass
205.23638
Exact Mass
205.03098286
Charge
0
InChI
InChI=1S/C9H7N3OS/c10-9-12-8(13)7(14-9)5-6-3-1-2-4-11-6/h1-5H,(H2,10,12,13)/b7-5+
InChIKey
LHGOQMPIWSCKBA-FNORWQNLSA-N
Canonic Smiles
N=C1NC(=O)/C(=C\c2ccccn2)/S1
Isomeric Smiles
c1cccnc1/C=C\1/SC(=N)NC1=O
Calculated Properties
JChem
Acid pKa
10.851347
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.860007
LogD (pH = 7.4)
0.87823355
Log P
0.8786092
Molar Refractivity
66.089
Polarizability
20.942497
Polar Surface Area
65.84
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.89
LOG S
-2.65
Solubility (Water)
4.58e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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