Molecule

ID:50609

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃IN₂O₃
Molecular Mass
396.17979
Exact Mass
395.99709029
Charge
0
InChI
InChI=1S/C15H13IN2O3/c1-20-11-4-2-10(3-5-11)8-18-13(19)9-21-15-14(18)12(16)6-7-17-15/h2-7H,8-9H2,1H3
InChIKey
HHASLJWLUTWBFA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CN1C(=O)COc2c1c(I)ccn2
Isomeric Smiles
c1cc(c2c(n1)OCC(=O)N2Cc1ccc(cc1)OC)I
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.4911952
LogD (pH = 7.4)
2.4912112
Log P
2.4912114
Molar Refractivity
86.5359
Polarizability
33.413315
Polar Surface Area
51.66
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation