Molecule

ID:54526

General Information
Structure
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Molecular Formula
C₉H₈INO₂
Molecular Mass
289.06979
Exact Mass
288.9599765
Charge
0
InChI
InChI=1S/C9H8INO2/c10-8-4-6(5-12)9-7(11-8)2-1-3-13-9/h4-5H,1-3H2
InChIKey
LXUCYTODVKMHCI-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(I)nc2c1OCCC2
Isomeric Smiles
c1(cc(c2c(n1)CCCO2)C=O)I
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6303067
LogD (pH = 7.4)
1.6303097
Log P
1.6303097
Molar Refractivity
57.5057
Polarizability
22.112272
Polar Surface Area
39.19
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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