Molecule

ID:3402

General Information
Structure
Molecular Formula
C₁₄H₁₁IO₃S
Molecular Mass
386.20481
Exact Mass
385.94736321
Charge
0
InChI
InChI=1S/C14H11IO3S/c1-8(14(17)18)9-2-4-10(5-3-9)13(16)11-6-7-12(15)19-11/h2-8H,1H3,(H,17,18)/t8-/m0/s1
InChIKey
UIZPHGUBGPJBAR-QMMMGPOBSA-N
Canonic Smiles
OC(=O)[C@H](c1ccc(cc1)C(=O)c1ccc(s1)I)C
Isomeric Smiles
s1c(ccc1I)C(=O)c1ccc(cc1)[C@H](C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8027313
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9215977
LogD (pH = 7.4)
1.3600291
Log P
4.6211553
Molar Refractivity
81.9279
Polarizability
31.956713
Polar Surface Area
54.37
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.11
LOG S
-5.02
Solubility (Water)
3.68e-03 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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