Molecule

ID:2080

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₄S
Molecular Mass
235.30058
Exact Mass
235.08782903
Charge
0
InChI
InChI=1S/C9H17NO4S/c10-7(9(13)14)4-6-15-5-2-1-3-8(11)12/h7H,1-6,10H2,(H,11,12)(H,13,14)/t7-/m0/s1
InChIKey
BMONDXDFXRPNKQ-ZETCQYMHSA-N
Canonic Smiles
OC(=O)CCCCSCC[C@@H](C(=O)O)N
Isomeric Smiles
N[C@@H](CCSCCCCC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.5529735
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.7796576
LogD (pH = 7.4)
-4.559537
Log P
-1.9481373
Molar Refractivity
57.7752
Polarizability
23.007832
Polar Surface Area
100.62
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.65
LOG S
-2.08
Solubility (Water)
1.98e+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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