Molecule

ID:21312

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄INO₃
Molecular Mass
347.14893
Exact Mass
347.00184131
Charge
0
InChI
InChI=1S/C12H14INO3/c1-16-12(15)11-6-10(7-14-11)17-9-4-2-3-8(13)5-9/h2-5,10-11,14H,6-7H2,1H3/t10-,11-/m0/s1
InChIKey
VHAWMGPYKHHFSN-QWRGUYRKSA-N
Canonic Smiles
COC(=O)[C@H]1NC[C@H](C1)Oc1cccc(c1)I
Isomeric Smiles
N1[C@H](C(=O)OC)C[C@H](Oc2cc(I)ccc2)C1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1017175
LogD (pH = 7.4)
2.109705
Log P
2.1641512
Molar Refractivity
71.7737
Polarizability
28.818758
Polar Surface Area
47.56
Rotatable Bonds
4
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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