Molecule

ID:70016

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃NO₃S₂
Molecular Mass
319.39862
Exact Mass
319.03368528
Charge
0
InChI
InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-
InChIKey
CHNUOJQWGUIOLD-NFZZJPOKSA-N
Canonic Smiles
C/C(=C\c1ccccc1)/C=C/1\SC(=S)N(C1=O)CC(=O)O
Isomeric Smiles
C(=O)(CN1C(=S)S/C(=C\C(=C\c2ccccc2)\C)/C1=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-0.09
LogD (pH = 5.5)
1.41
Log P
3.21
Rotatable Bonds
4
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
3.70
Polar Surface Area
57.61
Polarizability
32.47
Molar Refractivity
89.79
LOG S
-5.78
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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