Molecule

ID:55523

General Information
Structure
MolImage
Molecular Formula
C₆H₁₄INO₂S
Molecular Mass
291.15033
Exact Mass
290.97899769
Charge
0
InChI
InChI=1S/C6H13NO2S.HI/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1
InChIKey
YFDARUPBTIEXOS-JEDNCBNOSA-N
Canonic Smiles
N[C@H](C(=O)O)CC[S+](C)C.[I-]
Isomeric Smiles
C[S+](CC[C@@H](C(=O)O)N)C.[I-]
Calculated Properties
JChem
Acid pKa
2.2369895
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.0985818
LogD (pH = 7.4)
-3.4862044
Log P
-3.3250556
Molar Refractivity
41.0974
Polarizability
17.25681
Polar Surface Area
63.32
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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