Molecule

ID:65511

General Information
Structure
MolImage
Molecular Formula
C₉H₇IN₂O
Molecular Mass
286.06915
Exact Mass
285.96031085
Charge
0
InChI
InChI=1S/C9H7IN2O/c10-8-4-6(5-11)9-7(12-8)2-1-3-13-9/h4H,1-3H2
InChIKey
LXOPXZLUEKMJMG-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(I)nc2c1OCCC2
Isomeric Smiles
c1c(nc2c(c1C#N)OCCC2)I
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7739035
LogD (pH = 7.4)
1.7739035
Log P
1.7739035
Molar Refractivity
56.6433
Polarizability
22.01292
Polar Surface Area
45.91
Rotatable Bonds
0
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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