Molecule

ID:92031

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆N₂O₆S
Molecular Mass
388.39444
Exact Mass
388.07290724
Charge
0
InChI
InChI=1S/2C9H7NO.H2O4S/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4/h2*1-6,11H;(H2,1,2,3,4)
InChIKey
YYVFXSYQSOZCOQ-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.Oc1cccc2c1nccc2.Oc1cccc2c1nccc2
Isomeric Smiles
Oc1cccc2cccnc12.Oc1cccc2cccnc12.S(=O)(=O)(O)O
Calculated Properties
JChem
Acid pKa
9.3576975
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7469306
LogD (pH = 7.4)
1.8207314
Log P
1.8273351
Molar Refractivity
41.9602
Polarizability
17.599808
Polar Surface Area
33.12
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation