Molecule
ID:58177
General Information
Molecular Formula
C₅H₅IN₂O₂
Molecular Mass
252.00987
Exact Mass
251.93957541
Charge
0
InChI
InChI=1S/C5H5IN2O2/c6-4-1-7-8(2-4)3-5(9)10/h1-2H,3H2,(H,9,10)
InChIKey
VYRSJDHAOMNMLF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1cc(cn1)I
Isomeric Smiles
n1(cc(cn1)I)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.4655278
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.1529236
LogD (pH = 7.4)
-2.7068903
Log P
0.5768305
Molar Refractivity
54.4085
Polarizability
16.912954
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
No Data Available
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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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