Molecule

ID:113022

General Information
Structure
MolImage
Molecular Formula
C₉H₆INO₃
Molecular Mass
303.05331
Exact Mass
302.93924106
Charge
0
InChI
InChI=1S/C9H6INO3/c1-14-9(13)6-2-5(4-11)3-7(10)8(6)12/h2-3,12H,1H3
InChIKey
FGMFBRLHPGSMEG-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(C#N)cc(c1O)I
Isomeric Smiles
c1(c(c(cc(C#N)c1)I)O)C(=O)OC
Calculated Properties
JChem
Acid pKa
6.990839
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0945268
LogD (pH = 7.4)
2.5665407
Log P
3.1081982
Molar Refractivity
59.1483
Polarizability
22.578615
Polar Surface Area
70.32
Rotatable Bonds
2
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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