Molecule

ID:5191

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₄N₂O₄S₂
Molecular Mass
398.45546
Exact Mass
398.03949894
Charge
0
InChI
InChI=1S/C19H14N2O4S2/c1-12-4-2-3-5-17(12)27(24,25)21-15-10-16(26-18(15)19(22)23)14-8-6-13(11-20)7-9-14/h2-10,21H,1H3,(H,22,23)
InChIKey
RYXAHMSZLLIPRO-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)c1cc(c(s1)C(=O)O)NS(=O)(=O)c1ccccc1C
Isomeric Smiles
c1c(ccc(c1)c1cc(c(s1)C(=O)O)NS(=O)(=O)c1c(cccc1)C)C#N
Calculated Properties
JChem
Acid pKa
3.8215704
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.3610404
LogD (pH = 7.4)
0.6085293
Log P
4.0448246
Molar Refractivity
102.7194
Polarizability
40.743275
Polar Surface Area
107.26
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.45
LOG S
-4.99
Solubility (Water)
4.06e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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