Molecule
ID:39837
General Information
Molecular Formula
C₁₀H₈INO₂
Molecular Mass
301.08049
Exact Mass
300.9599765
Charge
0
InChI
InChI=1S/C10H8INO2/c1-14-10(13)9-8(11)6-4-2-3-5-7(6)12-9/h2-5,12H,1H3
InChIKey
PBUCSGICMRIPAA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1[nH]c2c(c1I)cccc2
Isomeric Smiles
c1([nH]c2c(c1I)cccc2)C(=O)OC
Calculated Properties
JChem
Acid pKa
10.135885
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.9244215
LogD (pH = 7.4)
2.923731
Log P
2.9244304
Molar Refractivity
62.4098
Polarizability
25.066078
Polar Surface Area
42.09
Rotatable Bonds
2
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
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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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