Molecule
ID:79657
General Information
Molecular Formula
C₂₄H₂₆INO
Molecular Mass
471.37381
Exact Mass
471.10591246
Charge
0
InChI
InChI=1S/C24H26NO.HI/c1-18(24(26)19-10-4-3-5-11-19)25(2)16-20-12-6-8-14-22(20)23-15-9-7-13-21(23)17-25;/h3-15,18,24,26H,16-17H2,1-2H3;1H/q+1;/p-1
InChIKey
OBVHURZSFXKLTR-UHFFFAOYSA-M
Canonic Smiles
OC(C([N+]1(C)Cc2ccccc2c2c(C1)cccc2)C)c1ccccc1.[I-]
Isomeric Smiles
[N+]1(C(C(c2ccccc2)O)C)(Cc2c(cccc2)c2ccccc2C1)C.[I-]
Calculated Properties
JChem
Acid pKa
12.60492
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.6614725
LogD (pH = 7.4)
0.6615233
Log P
0.66147184
Molar Refractivity
119.199
Polarizability
43.40758
Polar Surface Area
20.23
Rotatable Bonds
3
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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