Molecule

ID:3498

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁NO₃S
Molecular Mass
177.22144
Exact Mass
177.04596422
Charge
0
InChI
InChI=1S/C6H11NO3S/c1-4(8)2-11-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1
InChIKey
BYMSHHJFWDLNBG-YFKPBYRVSA-N
Canonic Smiles
CC(=O)CSC[C@@H](C(=O)O)N
Isomeric Smiles
CC(=O)CSC[C@H](N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.1631408
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.908596
LogD (pH = 7.4)
-2.920139
Log P
-2.9088101
Molar Refractivity
42.6579
Polarizability
17.032959
Polar Surface Area
80.39
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.1
LOG S
-1.07
Solubility (Water)
1.49e+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