Molecule

ID:36725

General Information
Structure
Molecular Formula
C₁₂H₁₁NO₃S₂
Molecular Mass
281.35064
Exact Mass
281.01803522
Charge
0
InChI
InChI=1S/C12H11NO3S2/c14-10(15)6-9-11(16)13-12(18-9)17-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,14,15)
InChIKey
ZYPCJXUFAPZWOQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1SC(=NC1=O)SCc1ccccc1
Isomeric Smiles
S1C(C(=O)N=C1SCc1ccccc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.793482
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8294165
LogD (pH = 7.4)
-0.72746193
Log P
2.5379076
Molar Refractivity
71.8304
Polarizability
28.178211
Polar Surface Area
66.73
Rotatable Bonds
5
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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