Molecule
ID:9976
General Information
Molecular Formula
C₇H₇IN₂O
Molecular Mass
262.04775
Exact Mass
261.96031085
Charge
0
InChI
InChI=1S/C7H7IN2O/c8-6-4-2-1-3-5(6)7(11)10-9/h1-4H,9H2,(H,10,11)
InChIKey
KWILBQORUHQREX-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccccc1I
Isomeric Smiles
C(=O)(c1c(I)cccc1)NN
Calculated Properties
JChem
Acid pKa
12.98675
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.4555683
LogD (pH = 7.4)
1.456344
Log P
1.4563549
Molar Refractivity
52.983
Polarizability
19.846338
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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