Molecule

ID:28422

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃IO₃
Molecular Mass
380.17709
Exact Mass
379.99094228
Charge
0
InChI
InChI=1S/C16H13IO3/c1-20-14-8-2-11(3-9-14)10-15(16(18)19)12-4-6-13(17)7-5-12/h2-10H,1H3,(H,18,19)/b15-10-
InChIKey
FMDOSJHQLARFRC-GDNBJRDFSA-N
Canonic Smiles
COc1ccc(cc1)/C=C(/c1ccc(cc1)I)\C(=O)O
Isomeric Smiles
C(=C\c1ccc(cc1)OC)(\C(=O)O)/c1ccc(cc1)I
Calculated Properties
JChem
Acid pKa
2.6517313
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8087571
LogD (pH = 7.4)
1.0714508
Log P
4.575447
Molar Refractivity
87.3377
Polarizability
33.43129
Polar Surface Area
46.53
Rotatable Bonds
4
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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