Molecule

ID:64479

General Information
Structure
MolImage
Molecular Formula
C₇H₄N₂OS
Molecular Mass
164.18446
Exact Mass
164.00443376
Charge
0
InChI
InChI=1S/C7H4N2OS/c10-4-5-3-6-7(11-5)9-2-1-8-6/h1-4H
InChIKey
PDSFQJXYTQJKFG-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc2c(s1)nccn2
Isomeric Smiles
c1cnc2c(n1)sc(c2)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.012179
LogD (pH = 7.4)
1.0121799
Log P
1.0121799
Molar Refractivity
41.033
Polarizability
15.990902
Polar Surface Area
42.85
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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