Molecule

ID:2885

General Information
Structure
MolImage
Molecular Formula
C₁₁H₂₃NO₃S₃
Molecular Mass
313.50022
Exact Mass
313.0840066
Charge
0
InChI
InChI=1S/C11H23NO3S3/c12-9-16-7-5-10(18-17-8-6-13)3-1-2-4-11(14)15/h10,13H,1-9,12H2,(H,14,15)/t10-/m1/s1
InChIKey
BFRWEULQQALYNZ-SNVBAGLBSA-N
Canonic Smiles
OCCSS[C@@H](CCSCN)CCCCC(=O)O
Isomeric Smiles
NCSCC[C@@H](CCCCC(=O)O)SSCCO
Calculated Properties
JChem
Acid pKa
4.061575
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.108678
LogD (pH = 7.4)
-1.140794
Log P
-1.1012279
Molar Refractivity
82.8087
Polarizability
32.903923
Polar Surface Area
83.55
Rotatable Bonds
13
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.53
LOG S
-3.79
Solubility (Water)
5.05e-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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