Molecule

ID:43242

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O
Molecular Mass
201.22454
Exact Mass
201.09021199
Charge
0
InChI
InChI=1S/C11H11N3O/c1-9-2-4-10(5-3-9)6-14-7-11(8-15)12-13-14/h2-5,7-8H,6H2,1H3
InChIKey
JLKGISTXFFZYFL-UHFFFAOYSA-N
Canonic Smiles
O=Cc1nnn(c1)Cc1ccc(cc1)C
Isomeric Smiles
n1nc(cn1Cc1ccc(cc1)C)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6451697
LogD (pH = 7.4)
2.64517
Log P
2.64517
Molar Refractivity
69.171
Polarizability
21.283693
Polar Surface Area
47.78
Rotatable Bonds
3
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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