Molecule

ID:59320

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅IN₂O₂
Molecular Mass
310.13207
Exact Mass
310.01782573
Charge
0
InChI
InChI=1S/C9H15IN2O2/c1-3-13-9(14-4-2)7-12-6-8(10)5-11-12/h5-6,9H,3-4,7H2,1-2H3
InChIKey
QDBACASHPVZVQK-UHFFFAOYSA-N
Canonic Smiles
CCOC(Cn1ncc(c1)I)OCC
Isomeric Smiles
n1n(cc(c1)I)CC(OCC)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.27557
LogD (pH = 7.4)
2.275593
Log P
2.2755933
Molar Refractivity
74.6457
Polarizability
24.784485
Polar Surface Area
36.28
Rotatable Bonds
6
Lipinski's Rule of Five
true
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
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References
Bioactivity
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