Molecule

ID:41786

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂OS
Molecular Mass
196.26938
Exact Mass
196.06703401
Charge
0
InChI
InChI=1S/C9H12N2OS/c1-7(11(2)3)6-8(12)9-10-4-5-13-9/h4-6H,1-3H3/b7-6+
InChIKey
SYZYSQDQMRKJPR-VOTSOKGWSA-N
Canonic Smiles
C/C(=C\C(=O)c1nccs1)/N(C)C
Isomeric Smiles
C(=C(\N(C)C)/C)/C(=O)c1nccs1
Calculated Properties
JChem
Acid pKa
15.28048
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.382963
LogD (pH = 7.4)
0.96783787
Log P
0.98389834
Molar Refractivity
55.3177
Polarizability
20.137981
Polar Surface Area
33.2
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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