Molecule

ID:112173

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₀N₂O₄S
Molecular Mass
456.513
Exact Mass
456.11437813
Charge
0
InChI
InChI=1S/2C13H9N.H2O4S/c2*1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13;1-5(2,3)4/h2*1-9H;(H2,1,2,3,4)
InChIKey
WGVRJWTWLGGISI-UHFFFAOYSA-N
Canonic Smiles
c1ccc2c(c1)ccc1c2cccn1.c1ccc2c(c1)ccc1c2cccn1.OS(=O)(=O)O
Isomeric Smiles
OS(=O)(=O)O.c1cc2ccc3ncccc3c2cc1.c1cc2ccc3ncccc3c2cc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.098275
LogD (pH = 7.4)
3.1200912
Log P
3.1203773
Molar Refractivity
56.4295
Polarizability
24.76108
Polar Surface Area
12.89
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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