Molecule

ID:1805

General Information
Structure
MolImage
Molecular Formula
C₅H₉NO₃S
Molecular Mass
163.19486
Exact Mass
163.03031415
Charge
0
InChI
InChI=1S/C5H9NO3S/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1
InChIKey
XCIRMLHOFVDUDP-BYPYZUCNSA-N
Canonic Smiles
CC(=O)SC[C@@H](C(=O)O)N
Isomeric Smiles
CC(=O)SC[C@H](N)C(=O)O
Calculated Properties
JChem
Acid pKa
1.8870237
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.9501603
LogD (pH = 7.4)
-2.999468
Log P
-2.949891
Molar Refractivity
37.6914
Polarizability
15.247751
Polar Surface Area
80.39
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.34
LOG S
-0.85
Solubility (Water)
2.32e+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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