Molecule

ID:2330

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₅S₃
Molecular Mass
374.45566
Exact Mass
374.00648456
Charge
0
InChI
InChI=1S/C13H14N2O5S3/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/h2-4,7-8H,5-6H2,1H3,(H2,14,16,17)
InChIKey
ICIXQGGQPKFQRL-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)N1CCc2c(S1(=O)=O)sc(c2)S(=O)(=O)N
Isomeric Smiles
c1(S(=O)(=O)N)sc2c(CCN(S2(=O)=O)c2cc(ccc2)OC)c1
Calculated Properties
JChem
Acid pKa
8.177875
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.2844622
LogD (pH = 7.4)
1.2264649
Log P
1.285269
Molar Refractivity
85.1432
Polarizability
34.823784
Polar Surface Area
106.77
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.17
LOG S
-3.26
Solubility (Water)
2.06e-01 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