Molecule

ID:22307

General Information
Structure
Molecular Formula
C₈H₇IN₂O
Molecular Mass
274.05845
Exact Mass
273.96031085
Charge
0
InChI
InChI=1S/C8H7IN2O/c1-12-6-2-3-10-8-7(6)5(9)4-11-8/h2-4H,1H3,(H,10,11)
InChIKey
PGVRYUWFBSFOBO-UHFFFAOYSA-N
Canonic Smiles
COc1ccnc2c1c(I)c[nH]2
Isomeric Smiles
c12c(c(ccn1)OC)c(c[nH]2)I
Calculated Properties
JChem
Acid pKa
12.858446
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.898607
LogD (pH = 7.4)
1.9917113
Log P
1.9930706
Molar Refractivity
54.7659
Polarizability
21.674732
Polar Surface Area
37.91
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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