Molecule
ID:52460
General Information
Molecular Formula
C₈H₉IN₂O
Molecular Mass
276.07433
Exact Mass
275.97596092
Charge
0
InChI
InChI=1S/C8H9IN2O/c1-5-6(8(12)11-10)3-2-4-7(5)9/h2-4H,10H2,1H3,(H,11,12)
InChIKey
HHUGGRNOAQCXPD-UHFFFAOYSA-N
Canonic Smiles
Cc1c(cccc1I)C(=O)NN
Isomeric Smiles
C(=O)(c1c(c(ccc1)I)C)NN
Calculated Properties
JChem
Acid pKa
14.481533
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.9688778
LogD (pH = 7.4)
1.969765
Log P
1.9697763
Molar Refractivity
58.0242
Polarizability
21.57482
Polar Surface Area
55.12
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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