Molecule

ID:1702

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₃S
Molecular Mass
253.3174
Exact Mass
253.07726435
Charge
0
InChI
InChI=1S/C12H15NO3S/c14-11(7-12(15)16)13-10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,14)(H,15,16)/t10-/m1/s1
InChIKey
REPVVNYZORKKPQ-SNVBAGLBSA-N
Canonic Smiles
SC[C@@H](Cc1ccccc1)NC(=O)CC(=O)O
Isomeric Smiles
SC[C@@H](Cc1ccccc1)NC(=O)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.11239
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.16194248
LogD (pH = 7.4)
-1.5281538
Log P
1.5638775
Molar Refractivity
67.2194
Polarizability
26.171213
Polar Surface Area
66.4
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.75
LOG S
-2.79
Solubility (Water)
4.12e-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