Molecule

ID:81699

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₃S
Molecular Mass
185.20038
Exact Mass
185.01466409
Charge
0
InChI
InChI=1S/C7H7NO3S/c1-11-7(10)5-2-12-3-6(5)8-4-9/h2-4H,1H3,(H,8,9)
InChIKey
QCJXYJGFLBUIQT-UHFFFAOYSA-N
Canonic Smiles
O=CNc1cscc1C(=O)OC
Isomeric Smiles
s1cc(c(c1)NC=O)C(=O)OC
Calculated Properties
JChem
Acid pKa
12.694546
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5961764
LogD (pH = 7.4)
1.5961742
Log P
1.5961764
Molar Refractivity
45.5616
Polarizability
16.594923
Polar Surface Area
55.4
Rotatable Bonds
3
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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