Molecule

ID:113862

General Information
Structure
MolImage
Molecular Formula
C₆H₅NO₄S
Molecular Mass
187.1732
Exact Mass
186.99392865
Charge
0
InChI
InChI=1S/C6H5NO4S/c1-7-5(10)3(2-4(8)9)12-6(7)11/h2H,1H3,(H,8,9)/b3-2-
InChIKey
NMGOCGVPTUYRJF-IHWYPQMZSA-N
Canonic Smiles
OC(=O)/C=C/1\SC(=O)N(C1=O)C
Isomeric Smiles
N1(C(=O)S/C(=C\C(=O)O)/C1=O)C
Calculated Properties
JChem
Acid pKa
2.2896724
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-3.1438227
LogD (pH = 7.4)
-3.621583
Log P
-0.10336555
Molar Refractivity
42.6648
Polarizability
15.9310665
Polar Surface Area
74.68
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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