Molecule

ID:80554

General Information
Structure
Molecular Formula
C₇H₃N₃OS
Molecular Mass
177.18322
Exact Mass
176.99968273
Charge
0
InChI
InChI=1S/C7H3N3OS/c11-4-8-5-2-1-3-6-7(5)10-12-9-6/h1-3H
InChIKey
HPZZFYLZFYDNMA-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1cccc2c1nsn2
Isomeric Smiles
s1nc2c(n1)cccc2N=C=O
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.0264304
LogD (pH = 7.4)
2.0264306
Log P
2.0264306
Molar Refractivity
45.6124
Polarizability
17.136171
Polar Surface Area
55.21
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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