Molecule

ID:5244

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₉NO₃S
Molecular Mass
233.32776
Exact Mass
233.10856447
Charge
0
InChI
InChI=1S/C10H19NO3S/c1-2-3-4-5-9(12)11-8(6-7-15)10(13)14/h8,15H,2-7H2,1H3,(H,11,12)(H,13,14)/t8-/m0/s1
InChIKey
HAUWXQBEWNVHPD-QMMMGPOBSA-N
Canonic Smiles
CCCCCC(=O)N[C@H](C(=O)O)CCS
Isomeric Smiles
C([C@@H](C(=O)O)NC(=O)CCCCC)CS
Calculated Properties
JChem
Acid pKa
4.248452
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.2658372
LogD (pH = 7.4)
-1.4617738
Log P
1.5387963
Molar Refractivity
60.8087
Polarizability
23.964449
Polar Surface Area
66.4
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.98
LOG S
-2.31
Solubility (Water)
1.15e+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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