Molecule

ID:43441

General Information
Structure
MolImage
Molecular Formula
C₈H₅IN₂O₂
Molecular Mass
288.04197
Exact Mass
287.93957541
Charge
0
InChI
InChI=1S/C8H5IN2O2/c9-7-6(8(12)13)10-5-3-1-2-4-11(5)7/h1-4H,(H,12,13)
InChIKey
CAOQGKNMVLAPPG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nc2n(c1I)cccc2
Isomeric Smiles
c1(c(n2c(n1)cccc2)I)C(=O)O
Calculated Properties
JChem
Acid pKa
1.8756526
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.46092156
LogD (pH = 7.4)
-1.6067315
Log P
0.8071491
Molar Refractivity
54.482
Polarizability
21.097616
Polar Surface Area
54.6
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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