Molecule

ID:91033

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁IN₂O
Molecular Mass
314.12231
Exact Mass
313.99161098
Charge
0
InChI
InChI=1S/C11H11IN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKey
ZZOBLCHCPLOXCE-UHFFFAOYSA-N
Canonic Smiles
Ic1c(C)n(n(c1=O)c1ccccc1)C
Isomeric Smiles
n1(n(c2ccccc2)c(=O)c(c1C)I)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2046573
LogD (pH = 7.4)
2.2046573
Log P
2.2046573
Molar Refractivity
69.7658
Polarizability
25.918808
Polar Surface Area
23.55
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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