Molecule

ID:37386

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NOS₂
Molecular Mass
249.35184
Exact Mass
249.02820598
Charge
0
InChI
InChI=1S/C12H11NOS2/c1-7-3-4-8(2)9(5-7)6-10-11(14)13-12(15)16-10/h3-6H,1-2H3,(H,13,14,15)/b10-6+
InChIKey
MAJYXNRQWPLXHB-UXBLZVDNSA-N
Canonic Smiles
Cc1ccc(cc1/C=C\1/SC(=NC1=O)S)C
Isomeric Smiles
C\1(=C/c2c(ccc(c2)C)C)/C(=O)N=C(S1)S
Calculated Properties
JChem
Acid pKa
6.075331
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.663657
LogD (pH = 7.4)
2.8143618
Log P
3.757817
Molar Refractivity
72.7521
Polarizability
27.316507
Polar Surface Area
29.43
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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