Molecule

ID:39584

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂S
Molecular Mass
178.2541
Exact Mass
178.05646933
Charge
0
InChI
InChI=1S/C9H10N2S/c1-11(2)7-8(6-10)9-4-3-5-12-9/h3-5,7H,1-2H3/b8-7-
InChIKey
TVIDDBIVPKWZNG-FPLPWBNLSA-N
Canonic Smiles
N#C/C(=C/N(C)C)/c1cccs1
Isomeric Smiles
C(=C\N(C)C)(\c1sccc1)/C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.9234711
LogD (pH = 7.4)
1.9265279
Log P
1.926567
Molar Refractivity
51.3172
Polarizability
18.99575
Polar Surface Area
27.03
Rotatable Bonds
2
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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