Molecule

ID:43283

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₄S
Molecular Mass
227.23706
Exact Mass
227.02522877
Charge
0
InChI
InChI=1S/C9H9NO4S/c1-14-9(11)6-3-4-8(15-2)7(5-6)10(12)13/h3-5H,1-2H3
InChIKey
MLFKUEQFNLAOQT-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)[N+](=O)[O-])SC
Isomeric Smiles
c1(cc(ccc1SC)C(=O)OC)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.544924
LogD (pH = 7.4)
2.544924
Log P
2.544924
Molar Refractivity
58.1669
Polarizability
21.581335
Polar Surface Area
72.12
Rotatable Bonds
4
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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