Molecule
ID:65256
General Information
Molecular Formula
C₇H₄IN₃O₂
Molecular Mass
289.03003
Exact Mass
288.93482438
Charge
0
InChI
InChI=1S/C7H4IN3O2/c8-7-5-2-1-4(11(12)13)3-6(5)9-10-7/h1-3H,(H,9,10)
InChIKey
GZCGNGLOCQEDMT-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)[nH]nc2I
Isomeric Smiles
c1c(cc2[nH]nc(c2c1)I)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
8.3518715
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1972282
LogD (pH = 7.4)
2.1530135
Log P
2.197824
Molar Refractivity
55.4642
Polarizability
21.886255
Polar Surface Area
71.82
Rotatable Bonds
1
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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