Molecule

ID:78082

General Information
Structure
Molecular Formula
C₁₄H₁₆INO₃
Molecular Mass
373.18621
Exact Mass
373.01749138
Charge
0
InChI
InChI=1S/C14H16INO3/c1-14(2,3)19-13(17)16-8-11(15)10-7-9(18-4)5-6-12(10)16/h5-8H,1-4H3
InChIKey
RWYNBDBUFOORRC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(I)cn2C(=O)OC(C)(C)C
Isomeric Smiles
n1(c2ccc(cc2c(c1)I)OC)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.836341
LogD (pH = 7.4)
3.836341
Log P
3.836341
Molar Refractivity
81.6697
Polarizability
33.074097
Polar Surface Area
40.46
Rotatable Bonds
3
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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