Molecule

ID:1411

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁NO₂S
Molecular Mass
161.22204
Exact Mass
161.0510496
Charge
0
InChI
InChI=1S/C6H11NO2S/c1-6(2)7-4(3-10-6)5(8)9/h4,7H,3H2,1-2H3,(H,8,9)/t4-/m0/s1
InChIKey
OCQICQZUUHJWGZ-BYPYZUCNSA-N
Canonic Smiles
OC(=O)[C@@H]1CSC(N1)(C)C
Isomeric Smiles
CC1(C)N[C@@H](CS1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9680617
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.038572
LogD (pH = 7.4)
-2.1796122
Log P
-2.0393703
Molar Refractivity
40.5014
Polarizability
16.193888
Polar Surface Area
49.33
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.34
LOG S
-0.7
Solubility (Water)
3.19e+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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