Molecule

ID:113327

General Information
Structure
MolImage
Molecular Formula
C₉H₅N₃OS
Molecular Mass
203.2205
Exact Mass
203.0153328
Charge
0
InChI
InChI=1S/C9H5N3OS/c10-5-7(12-13)9-11-6-3-1-2-4-8(6)14-9/h1-4,13H/b12-7+
InChIKey
USOUGMJKPPEOEY-KPKJPENVSA-N
Canonic Smiles
O/N=C(/c1nc2c(s1)cccc2)\C#N
Isomeric Smiles
c1(nc2c(s1)cccc2)/C(=N/O)/C#N
Calculated Properties
JChem
Acid pKa
-0.94147515
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.2043661
LogD (pH = 7.4)
-0.1275279
Log P
2.2423537
Molar Refractivity
51.6046
Polarizability
20.576418
Polar Surface Area
69.27
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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