Molecule

ID:3427

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁IN₂O₅
Molecular Mass
354.09851
Exact Mass
353.97126946
Charge
0
InChI
InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7-/m0/s1
InChIKey
XQFRJNBWHJMXHO-XVMARJQXSA-N
Canonic Smiles
OC[C@H]1O[C@@H](C[C@@H]1O)n1cc(I)c(=O)[nH]c1=O
Isomeric Smiles
OC[C@H]1O[C@@H](C[C@@H]1O)n1cc(I)c(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
8.056083
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.5301102
LogD (pH = 7.4)
-0.6144564
Log P
-0.5289186
Molar Refractivity
64.4039
Polarizability
25.542524
Polar Surface Area
99.1
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.7
LOG S
-1.18
Solubility (Water)
2.34e+01 g/l
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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