Molecule
ID:83674
General Information
Molecular Formula
C₁₉H₂₅IO₂
Molecular Mass
412.30507
Exact Mass
412.08992804
Charge
0
InChI
InChI=1S/C19H25IO2/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-16H,2-9,11H2,1H3
InChIKey
WHAGMEOCNIRULZ-UHFFFAOYSA-N
Canonic Smiles
ICC12CCC(=O)C=C1CCC1C2CCC2(C1CCC2=O)C
Isomeric Smiles
O=C1C2(CCC3C4(C(=CC(=O)CC4)CCC3C2CC1)CI)C
Calculated Properties
JChem
Acid pKa
18.887457
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.6185446
LogD (pH = 7.4)
4.6185446
Log P
4.6185446
Molar Refractivity
96.6654
Polarizability
37.614334
Polar Surface Area
34.14
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
No Data Available
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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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