Molecule

ID:54647

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉IN₂O₄
Molecular Mass
360.10463
Exact Mass
359.96070478
Charge
0
InChI
InChI=1S/C11H9IN2O4/c1-2-18-11(15)10-9(12)7-5-6(14(16)17)3-4-8(7)13-10/h3-5,13H,2H2,1H3
InChIKey
ZKUXGUWRSZESPV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1[nH]c2c(c1I)cc(cc2)[N+](=O)[O-]
Isomeric Smiles
c1(c(c2c([nH]1)ccc([N+](=O)[O-])c2)I)C(=O)OCC
Calculated Properties
JChem
Acid pKa
9.141312
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2211354
LogD (pH = 7.4)
3.2143786
Log P
3.2212224
Molar Refractivity
74.4831
Polarizability
28.94785
Polar Surface Area
87.91
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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