Molecule

ID:22406

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉ClN₂O₆S₂
Molecular Mass
400.81406
Exact Mass
399.9590557
Charge
0
InChI
InChI=1S/C14H9ClN2O6S2/c15-24(20,21)14-9-16(13-4-2-1-3-12(13)14)25(22,23)11-7-5-10(6-8-11)17(18)19/h1-9H
InChIKey
VECRQCKKDMPWMQ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)S(=O)(=O)n1cc(c2c1cccc2)S(=O)(=O)Cl
Isomeric Smiles
n1(cc(c2ccccc12)S(=O)(=O)Cl)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
2.887669
LogD (pH = 7.4)
2.887669
Log P
2.887669
Molar Refractivity
91.6837
Polarizability
37.279545
Polar Surface Area
119.03
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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