Molecule

ID:44908

General Information
Structure
Molecular Formula
C₇H₇IN₂O₂
Molecular Mass
278.04715
Exact Mass
277.95522547
Charge
0
InChI
InChI=1S/C7H7IN2O2/c1-4(11)10-6-2-5(8)3-9-7(6)12/h2-3H,1H3,(H,9,12)(H,10,11)
InChIKey
FBJQVCGPAZOJAE-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cc(I)cnc1O
Isomeric Smiles
c1(cnc(c(c1)NC(=O)C)O)I
Calculated Properties
JChem
Acid pKa
10.175683
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2131097
LogD (pH = 7.4)
1.2124037
Log P
1.2131205
Molar Refractivity
54.421
Polarizability
20.325907
Polar Surface Area
62.22
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