Molecule

ID:47576

General Information
Structure
Molecular Formula
C₁₆H₂₀INO₅
Molecular Mass
433.23817
Exact Mass
433.03862075
Charge
0
InChI
InChI=1S/C16H20INO5/c1-16(2,3)23-15(21)18-9-10(8-12(18)14(19)20)22-13-7-5-4-6-11(13)17/h4-7,10,12H,8-9H2,1-3H3,(H,19,20)/t10-,12-/m0/s1
InChIKey
BOYYAMPLRNEQQN-JQWIXIFHSA-N
Canonic Smiles
O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccccc1I)OC(C)(C)C
Isomeric Smiles
[C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccccc1I
Calculated Properties
JChem
Acid pKa
3.0885139
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.92018086
LogD (pH = 7.4)
-0.16164225
Log P
3.3014503
Molar Refractivity
91.9997
Polarizability
36.421967
Polar Surface Area
76.07
Rotatable Bonds
5
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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