Molecule

ID:44695

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇N₃O
Molecular Mass
197.19278
Exact Mass
197.05891186
Charge
0
InChI
InChI=1S/C11H7N3O/c12-8-9-2-4-10(5-3-9)15-11-13-6-1-7-14-11/h1-7H
InChIKey
GJOHLRSDLHLMOW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)Oc1ncccn1
Isomeric Smiles
c1cnc(nc1)Oc1ccc(cc1)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0849037
LogD (pH = 7.4)
2.084905
Log P
2.084905
Molar Refractivity
54.6307
Polarizability
20.70222
Polar Surface Area
58.8
Rotatable Bonds
2
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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