Molecule
ID:58179
General Information
Molecular Formula
C₆H₇IN₂O₂
Molecular Mass
266.03645
Exact Mass
265.95522547
Charge
0
InChI
InChI=1S/C6H7IN2O2/c1-4(6(10)11)9-3-5(7)2-8-9/h2-4H,1H3,(H,10,11)
InChIKey
VPXFCAUGPKPCFF-UHFFFAOYSA-N
Canonic Smiles
CC(n1cc(cn1)I)C(=O)O
Isomeric Smiles
n1(cc(cn1)I)C(C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.576542
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.4848312
LogD (pH = 7.4)
-2.1331143
Log P
1.1898742
Molar Refractivity
58.9024
Polarizability
18.68205
Polar Surface Area
55.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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