Molecule

ID:41116

General Information
Structure
MolImage
Molecular Formula
C₈H₅IN₂O₂
Molecular Mass
288.04197
Exact Mass
287.93957541
Charge
0
InChI
InChI=1S/C8H5IN2O2/c9-5-1-2-7-10-6(8(12)13)4-11(7)3-5/h1-4H,(H,12,13)
InChIKey
VXUADYUOSVMTEM-UHFFFAOYSA-N
Canonic Smiles
Ic1ccc2n(c1)cc(n2)C(=O)O
Isomeric Smiles
c1(nc2n(c1)cc(cc2)I)C(=O)O
Calculated Properties
JChem
Acid pKa
2.011251
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.33812618
LogD (pH = 7.4)
-1.6242703
Log P
0.15691335
Molar Refractivity
56.1831
Polarizability
21.0287
Polar Surface Area
54.6
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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