Molecule

ID:5752

General Information
Structure
Molecular Formula
C₁₈H₁₄N₄O₃S₂
Molecular Mass
398.45876
Exact Mass
398.05073233
Charge
0
InChI
InChI=1S/C18H14N4O3S2/c23-17-15(14-3-1-2-4-16(14)21-17)11-20-12-5-7-13(8-6-12)27(24,25)22-18-19-9-10-26-18/h1-11,20H,(H,19,22)(H,21,23)/b15-11-
InChIKey
BOMPRXSVSIPRDT-PTNGSMBKSA-N
Canonic Smiles
O=C1Nc2c(/C/1=C/Nc1ccc(cc1)S(=O)(=O)Nc1nccs1)cccc2
Isomeric Smiles
O=C1Nc2ccccc2/C/1=C/Nc1ccc(cc1)S(=O)(=O)Nc1sccn1
Calculated Properties
JChem
Acid pKa
5.7021856
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
2.1551023
LogD (pH = 7.4)
1.4554019
Log P
2.3366888
Molar Refractivity
105.4449
Polarizability
39.563915
Polar Surface Area
100.19
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.9
LOG S
-4.57
Solubility (Water)
1.08e-02 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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