Molecule

ID:37348

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NOS₂
Molecular Mass
249.35184
Exact Mass
249.02820598
Charge
0
InChI
InChI=1S/C12H11NOS2/c1-2-8-3-5-9(6-4-8)7-10-11(14)13-12(15)16-10/h3-7H,2H2,1H3,(H,13,14,15)/b10-7+
InChIKey
SVXDHPADAXBMFB-JXMROGBWSA-N
Canonic Smiles
CCc1ccc(cc1)/C=C\1/SC(=NC1=O)S
Isomeric Smiles
C\1(=C/c2ccc(cc2)CC)/C(=O)N=C(S1)S
Calculated Properties
JChem
Acid pKa
5.9687457
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.572407
LogD (pH = 7.4)
2.7105696
Log P
3.6889641
Molar Refractivity
72.3119
Polarizability
27.39355
Polar Surface Area
29.43
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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