Molecule

ID:23817

General Information
Structure
MolImage
Molecular Formula
C₈H₇IN₂O
Molecular Mass
274.05845
Exact Mass
273.96031085
Charge
0
InChI
InChI=1S/C8H7IN2O/c1-12-7-3-2-6-8(11-7)5(9)4-10-6/h2-4,10H,1H3
InChIKey
IQHSOIXTQSRBLZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(n1)c(I)c[nH]2
Isomeric Smiles
c1(ccc2c(n1)c(c[nH]2)I)OC
Calculated Properties
JChem
Acid pKa
13.314227
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6058884
LogD (pH = 7.4)
2.6059155
Log P
2.6059165
Molar Refractivity
54.7548
Polarizability
22.289902
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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