Molecule

ID:5175

General Information
Structure
Molecular Formula
C₁₄H₁₀N₂O₅S₂
Molecular Mass
350.3696
Exact Mass
350.00311343
Charge
0
InChI
InChI=1S/C14H10N2O5S2/c15-23(19,20)10-4-1-8(2-5-10)11-6-3-9(21-11)7-12-13(17)16-14(18)22-12/h1-7H,(H2,15,19,20)(H,16,17,18)/b12-7-
InChIKey
JNPRTUHVCHGFHJ-GHXNOFRVSA-N
Canonic Smiles
O=C1NC(=O)/C(=C/c2ccc(o2)c2ccc(cc2)S(=O)(=O)N)/S1
Isomeric Smiles
O=S(=O)(N)c1ccc(cc1)c1oc(cc1)/C=C/1\SC(=O)NC1=O
Calculated Properties
JChem
Acid pKa
7.8907886
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0817218
LogD (pH = 7.4)
0.96335864
Log P
1.0834628
Molar Refractivity
85.7835
Polarizability
34.335808
Polar Surface Area
119.47
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.6
LOG S
-3.79
Solubility (Water)
5.71e-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