Molecule

ID:50998

General Information
Structure
MolImage
Molecular Formula
C₉H₉IN₂O
Molecular Mass
288.08503
Exact Mass
287.97596092
Charge
0
InChI
InChI=1S/C9H9IN2O/c1-5-7(4-11)9(13-3)12-6(2)8(5)10/h1-3H3
InChIKey
KQQZSIHWXLUEMQ-UHFFFAOYSA-N
Canonic Smiles
COc1nc(C)c(c(c1C#N)C)I
Isomeric Smiles
c1(c(c(c(nc1OC)C)I)C)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6221912
LogD (pH = 7.4)
2.622192
Log P
2.622192
Molar Refractivity
59.3946
Polarizability
22.563196
Polar Surface Area
45.91
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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