Molecule

ID:5550

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₂O₄S
Molecular Mass
304.32108
Exact Mass
304.05177787
Charge
0
InChI
InChI=1S/C14H12N2O4S/c17-14(16-18)10-15-21(19,20)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,15H,10H2
InChIKey
OGRPZMQLAVBWPV-UHFFFAOYSA-N
Canonic Smiles
O=NC(=O)CNS(=O)(=O)c1ccc(cc1)c1ccccc1
Isomeric Smiles
O=S(=O)(NCC(=O)N=O)c1ccc(cc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
10.1592045
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4234334
LogD (pH = 7.4)
1.4227725
Log P
1.4234418
Molar Refractivity
75.9985
Polarizability
31.350649
Polar Surface Area
92.67
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.94
LOG S
-4.4
Solubility (Water)
1.21e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation