Molecule

ID:120477

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₄S
Molecular Mass
270.30486
Exact Mass
270.06742794
Charge
0
InChI
InChI=1S/C11H12N2.H2O4S/c1-13(2)10-5-6-11-9(8-10)4-3-7-12-11;1-5(2,3)4/h3-8H,1-2H3;(H2,1,2,3,4)
InChIKey
FLEKTQRBZBVQRM-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.CN(c1ccc2c(c1)cccn2)C
Isomeric Smiles
S(=O)(=O)(O)O.c1(cc2c(nccc2)cc1)N(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.0590286
LogD (pH = 7.4)
2.2361207
Log P
2.2389443
Molar Refractivity
54.4079
Polarizability
21.854374
Polar Surface Area
16.13
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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