Molecule

ID:28546

General Information
Structure
Molecular Formula
C₁₄H₁₅IN₂O₃
Molecular Mass
386.18497
Exact Mass
386.01274035
Charge
0
InChI
InChI=1S/C14H15IN2O3/c1-8-13(15)9(2)17(16-8)7-11-6-10(14(18)19)4-5-12(11)20-3/h4-6H,7H2,1-3H3,(H,18,19)
InChIKey
NROWMMDEJJFBFB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1Cn1nc(c(c1C)I)C)C(=O)O
Isomeric Smiles
n1(nc(c(c1C)I)C)Cc1cc(C(=O)O)ccc1OC
Calculated Properties
JChem
Acid pKa
4.3403606
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6870021
LogD (pH = 7.4)
-0.056437407
Log P
2.694544
Molar Refractivity
96.3971
Polarizability
32.119213
Polar Surface Area
64.35
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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