Molecule

ID:23833

General Information
Structure
MolImage
Molecular Formula
C₉H₇IN₂O₂
Molecular Mass
302.06855
Exact Mass
301.95522547
Charge
0
InChI
InChI=1S/C9H7IN2O2/c1-14-9(13)5-2-6-7(10)4-12-8(6)11-3-5/h2-4H,1H3,(H,11,12)
InChIKey
ABEUCTPKYMGJPZ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2c(I)c[nH]c2nc1
Isomeric Smiles
c1(cnc2c(c1)c(c[nH]2)I)C(=O)OC
Calculated Properties
JChem
Acid pKa
13.002489
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.154147
LogD (pH = 7.4)
2.154217
Log P
2.154219
Molar Refractivity
60.328
Polarizability
23.651968
Polar Surface Area
54.98
Rotatable Bonds
2
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