Molecule

ID:65327

General Information
Structure
MolImage
Molecular Formula
C₈H₇IN₂O
Molecular Mass
274.05845
Exact Mass
273.96031085
Charge
0
InChI
InChI=1S/C8H7IN2O/c1-12-5-2-3-6-7(4-5)10-11-8(6)9/h2-4H,1H3,(H,10,11)
InChIKey
OHXDNTHWTHMKRG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)[nH]nc2I
Isomeric Smiles
c1c(cc2c(c1)c(n[nH]2)I)OC
Calculated Properties
JChem
Acid pKa
11.386064
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.100167
LogD (pH = 7.4)
2.1001248
Log P
2.1001685
Molar Refractivity
55.6069
Polarizability
22.355635
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
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Molecule Details
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References
Bioactivity
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