Molecule

ID:32532

General Information
Structure
MolImage
Molecular Formula
C₇H₅IN₂O
Molecular Mass
260.03187
Exact Mass
259.94466079
Charge
0
InChI
InChI=1S/C7H5IN2O/c1-11-6-4-10-3-5(2-9)7(6)8/h3-4H,1H3
InChIKey
JQINMVXYGGFTBP-UHFFFAOYSA-N
Canonic Smiles
COc1cncc(c1I)C#N
Isomeric Smiles
c1(cncc(c1I)C#N)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3829415
LogD (pH = 7.4)
1.3829428
Log P
1.3829428
Molar Refractivity
49.4484
Polarizability
19.110895
Polar Surface Area
45.91
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