Molecule

ID:21974

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₅S
Molecular Mass
245.25234
Exact Mass
245.03579346
Charge
0
InChI
InChI=1S/C9H11NO5S/c1-3-16(13,14)7-4-5-9(15-2)8(6-7)10(11)12/h4-6H,3H2,1-2H3
InChIKey
KQNHOMGPULSGTA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1[N+](=O)[O-])S(=O)(=O)CC
Isomeric Smiles
c1c(cc(c(c1)OC)[N+](=O)[O-])S(=O)(=O)CC
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.1048645
LogD (pH = 7.4)
1.1048645
Log P
1.1048645
Molar Refractivity
58.5151
Polarizability
22.665586
Polar Surface Area
89.19
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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