Molecule

ID:1798

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅NO₃S
Molecular Mass
217.2853
Exact Mass
217.07726435
Charge
0
InChI
InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7-/m0/s1
InChIKey
FAKRSMQSSFJEIM-BQBZGAKWSA-N
Canonic Smiles
SC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)C
Isomeric Smiles
O=C(O)[C@@H]1CCCN1C(=O)[C@@H](C)CS
Calculated Properties
JChem
Acid pKa
4.018635
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.7646909
LogD (pH = 7.4)
-2.422175
Log P
0.72692126
Molar Refractivity
54.6349
Polarizability
21.422962
Polar Surface Area
57.61
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.02
LOG S
-1.68
Solubility (Water)
4.52e+00 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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