Molecule

ID:119339

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄INO₃
Molecular Mass
347.14893
Exact Mass
347.00184131
Charge
0
InChI
InChI=1S/C12H14NO3.HI/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13;/h5-6H,3-4,7H2,1-2H3;1H/q+1;/p-1
InChIKey
NBQXHDRCUOJFQO-UHFFFAOYSA-M
Canonic Smiles
COc1c2C=[N+](C)CCc2cc2c1OCO2.[I-]
Isomeric Smiles
c12c(c3c(cc1CC[N+](=C2)C)OCO3)OC.[I-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-2.08893
LogD (pH = 7.4)
-2.08893
Log P
-2.08893
Molar Refractivity
71.2471
Polarizability
22.882782
Polar Surface Area
30.7
Rotatable Bonds
1
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