Molecule

ID:3063

General Information
Structure
Molecular Formula
C₃H₆NO₃S
Molecular Mass
136.14964
Exact Mass
136.00683906
Charge
0
InChI
InChI=1S/C3H6NO3S/c4-2(1-8-7)3(5)6/h2H,1,4H2,(H,5,6)/t2-/m0/s1
InChIKey
KLKIIDDWGJYRSN-REOHCLBHSA-N
Canonic Smiles
O=SC[C@@H](C(=O)O)N
Isomeric Smiles
N[C@@H](C[S]=O)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-4.84
LogD (pH = 5.5)
-4.54
Log P
-4.21
Rotatable Bonds
3
H Donor
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
1.40
Polar Surface Area
80.39
Polarizability
12.09
Molar Refractivity
27.64
LOG S
0.27
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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