Molecule

ID:2479

General Information
Structure
MolImage
Molecular Formula
C₃H₇NO₂S₂
Molecular Mass
153.22318
Exact Mass
152.99182047
Charge
0
InChI
InChI=1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
InChIKey
XBKONSCREBSMCS-REOHCLBHSA-N
Canonic Smiles
N[C@H](C(=O)O)CSS
Isomeric Smiles
N[C@@H](CSS)C(=O)O
Calculated Properties
JChem
Acid pKa
2.0417635
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-2.4266577
LogD (pH = 7.4)
-2.439295
Log P
-2.4268167
Molar Refractivity
33.9917
Polarizability
14.517622
Polar Surface Area
63.32
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.04
LOG S
-1.03
Solubility (Water)
1.43e+01 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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