Molecule

ID:3963

General Information
Structure
Molecular Formula
C₁₃H₁₂N₂O₅S₃
Molecular Mass
372.43978
Exact Mass
371.99083449
Charge
0
InChI
InChI=1S/C13H12N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-8H,1H3,(H2,14,16,17)
InChIKey
FBBLOSCXOZYUSS-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)N1C=Cc2c(S1(=O)=O)sc(c2)S(=O)(=O)N
Isomeric Smiles
c1(S(=O)(=O)N)cc2C=CN(c3cccc(OC)c3)S(=O)(=O)c2s1
Calculated Properties
JChem
Acid pKa
8.144685
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.5211772
LogD (pH = 7.4)
1.458985
Log P
1.5220481
Molar Refractivity
85.2363
Polarizability
34.636776
Polar Surface Area
106.77
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.36
LOG S
-3.7
Solubility (Water)
7.39e-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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