Molecule

ID:129315

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₄INO₂
Molecular Mass
413.29313
Exact Mass
413.08517701
Charge
0
InChI
InChI=1S/C18H24INO2/c1-11(2)22-18(21)17-15(12-4-6-13(19)7-5-12)10-14-8-9-16(17)20(14)3/h4-7,11,14-17H,8-10H2,1-3H3/t14?,15-,16-,17+/m1/s1
InChIKey
ZAQLTGAFVMGUMB-IFFAKLHKSA-N
Canonic Smiles
CC(OC(=O)[C@@H]1[C@H]2CCC(N2C)C[C@@H]1c1ccc(cc1)I)C
Isomeric Smiles
CN1[C@@H]2CCC1C[C@@H]([C@@H]2C(=O)OC(C)C)c1ccc(I)cc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.9881362
LogD (pH = 7.4)
2.5573218
Log P
4.213564
Molar Refractivity
97.04
Polarizability
38.284943
Polar Surface Area
29.54
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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