Molecule

ID:82289

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂S
Molecular Mass
178.2541
Exact Mass
178.05646933
Charge
0
InChI
InChI=1S/C9H10N2S/c10-6-3-7-12-9-5-2-1-4-8(9)11/h1-2,4-5H,3,7,11H2
InChIKey
QPVYTARWIXLUFZ-UHFFFAOYSA-N
Canonic Smiles
N#CCCSc1ccccc1N
Isomeric Smiles
N#CCCSc1ccccc1N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4382108
LogD (pH = 7.4)
1.4416598
Log P
1.4417039
Molar Refractivity
53.3298
Polarizability
19.880554
Polar Surface Area
49.81
Rotatable Bonds
3
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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