Molecule

ID:2299

General Information
Structure
Molecular Formula
C₉H₉IO₂S
Molecular Mass
308.13603
Exact Mass
307.93679853
Charge
0
InChI
InChI=1S/C9H9IO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-4,8,13H,5H2,(H,11,12)/t8-/m0/s1
InChIKey
MXQYDIIKDPMYMF-QMMMGPOBSA-N
Canonic Smiles
S[C@H](C(=O)O)Cc1ccc(cc1)I
Isomeric Smiles
Ic1ccc(cc1)C[C@H](S)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3196144
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.9930082
LogD (pH = 7.4)
-0.26659408
Log P
3.1572547
Molar Refractivity
62.9483
Polarizability
24.632353
Polar Surface Area
37.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.24
LOG S
-3.84
Solubility (Water)
4.48e-02 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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