Molecule

ID:78113

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃IN₂O₄
Molecular Mass
388.15779
Exact Mass
387.99200491
Charge
0
InChI
InChI=1S/C13H13IN2O4/c1-13(2,3)20-12(17)15-7-9(14)8-5-4-6-10(11(8)15)16(18)19/h4-7H,1-3H3
InChIKey
PZXFFDNCCQKLOB-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc2c1n(cc2I)C(=O)OC(C)(C)C
Isomeric Smiles
n1(c2c(cccc2c(c1)I)[N+](=O)[O-])C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.9339964
LogD (pH = 7.4)
3.9339964
Log P
3.9339964
Molar Refractivity
82.5312
Polarizability
32.56653
Polar Surface Area
77.05
Rotatable Bonds
3
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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