Molecule

ID:38966

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈INO₄
Molecular Mass
391.20149
Exact Mass
391.02805606
Charge
0
InChI
InChI=1S/C14H18INO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKey
MPTBEGFNTNOLNZ-NSHDSACASA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1cccc(c1)I
Isomeric Smiles
c1c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)I
Calculated Properties
JChem
Acid pKa
3.1971009
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.218641
LogD (pH = 7.4)
0.05270474
Log P
3.498657
Molar Refractivity
83.3518
Polarizability
32.73249
Polar Surface Area
75.63
Rotatable Bonds
6
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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