Molecule
ID:120608
General Information
Molecular Formula
C₁₃H₉IN₂O
Molecular Mass
336.12783
Exact Mass
335.97596092
Charge
0
InChI
InChI=1S/C13H9IN2O/c14-9-3-1-2-8(6-9)13-16-11-7-10(15)4-5-12(11)17-13/h1-7H,15H2
InChIKey
NXDIGEICTIBJTM-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)nc(o2)c1cccc(c1)I
Isomeric Smiles
n1c(oc2c1cc(N)cc2)c1cc(I)ccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4439664
LogD (pH = 7.4)
3.4446454
Log P
3.4446542
Molar Refractivity
85.8876
Polarizability
30.206734
Polar Surface Area
52.05
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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