Molecule

ID:101598

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₂O₄S
Molecular Mass
304.32108
Exact Mass
304.05177787
Charge
0
InChI
InChI=1S/C14H12N2O4S/c17-16(18)12-6-7-14-11(10-12)8-9-15(14)21(19,20)13-4-2-1-3-5-13/h1-7,10H,8-9H2
InChIKey
UIFNZZAMKWBTFM-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1
Isomeric Smiles
S(=O)(=O)(N1c2c(cc([N+](=O)[O-])cc2)CC1)c1ccccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.66446
LogD (pH = 7.4)
2.66446
Log P
2.66446
Molar Refractivity
78.4212
Polarizability
30.043722
Polar Surface Area
83.2
Rotatable Bonds
2
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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