Molecule

ID:22304

General Information
Structure
MolImage
Molecular Formula
C₈H₅IN₂O
Molecular Mass
272.04257
Exact Mass
271.94466079
Charge
0
InChI
InChI=1S/C8H5IN2O/c9-7-3-11-8-6(7)1-5(4-12)2-10-8/h1-4H,(H,10,11)
InChIKey
DLDQOJMZUSYGSE-UHFFFAOYSA-N
Canonic Smiles
Ic1c[nH]c2c1cc(C=O)cn2
Isomeric Smiles
c12c(cc(cn1)C=O)c(c[nH]2)I
Calculated Properties
JChem
Acid pKa
13.404786
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8629107
LogD (pH = 7.4)
1.8632396
Log P
1.8632443
Molar Refractivity
54.8867
Polarizability
21.07855
Polar Surface Area
45.75
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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