Molecule

ID:2814

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈N₂O₃S
Molecular Mass
258.33722
Exact Mass
258.10381345
Charge
0
InChI
InChI=1S/C11H18N2O3S/c14-9(15)5-3-1-2-4-8-10-7(6-17-8)12-11(16)13-10/h7-8,10H,1-6H2,(H,14,15)(H2,12,13,16)/t7-,8-,10-/m0/s1
InChIKey
CUIOUBJXOZHWNJ-NRPADANISA-N
Canonic Smiles
OC(=O)CCCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
Isomeric Smiles
[C@H]12[C@H](NC(=O)N1)[C@@H](SC2)CCCCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.579581
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.20462091
LogD (pH = 7.4)
-1.9795659
Log P
0.7639923
Molar Refractivity
64.6519
Polarizability
25.532192
Polar Surface Area
78.43
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.71
LOG S
-2.52
Solubility (Water)
7.76e-01 g/l
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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