Molecule
ID:24877
General Information
Molecular Formula
C₃H₂IN₃O₂
Molecular Mass
238.97135
Exact Mass
238.91917432
Charge
0
InChI
InChI=1S/C3H2IN3O2/c4-2-1-5-6-3(2)7(8)9/h1H,(H,5,6)
InChIKey
NEPSFLAVWLZQKP-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1n[nH]cc1I
Isomeric Smiles
c1([N+](=O)[O-])c(c[nH]n1)I
Calculated Properties
JChem
Acid pKa
9.970771
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7408015
LogD (pH = 7.4)
1.7396594
Log P
1.740816
Molar Refractivity
40.7461
Polarizability
14.779864
Polar Surface Area
74.5
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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