Molecule

ID:65606

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀IN₃O₄
Molecular Mass
351.09787
Exact Mass
350.97160382
Charge
0
InChI
InChI=1S/C9H10IN3O4/c1-2-17-8(14)5-12-9-6(10)3-11-4-7(9)13(15)16/h3-4H,2,5H2,1H3,(H,11,12)
InChIKey
UOAFTSDJJUMCJS-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CNc1c(I)cncc1[N+](=O)[O-]
Isomeric Smiles
c1(cncc(c1NCC(=O)OCC)[N+](=O)[O-])I
Calculated Properties
JChem
Acid pKa
17.883194
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.7279648
LogD (pH = 7.4)
1.7279655
Log P
1.7279655
Molar Refractivity
69.3802
Polarizability
26.118813
Polar Surface Area
94.36
Rotatable Bonds
6
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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