Molecule

ID:79045

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂S
Molecular Mass
176.23822
Exact Mass
176.04081927
Charge
0
InChI
InChI=1S/C9H8N2S/c10-9-4-3-8(12-9)7-2-1-5-11-6-7/h1-6H,10H2
InChIKey
NQVNWLWVULSZAV-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(s1)c1cccnc1
Isomeric Smiles
s1c(ccc1c1cccnc1)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4828801
LogD (pH = 7.4)
1.5165658
Log P
1.5170168
Molar Refractivity
49.7875
Polarizability
20.178381
Polar Surface Area
38.91
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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