Molecule

ID:77496

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O
Molecular Mass
213.23524
Exact Mass
213.09021199
Charge
0
InChI
InChI=1S/C12H11N3O/c1-9-7-10(2)15(14-9)12-5-3-11(4-6-12)13-8-16/h3-7H,1-2H3
InChIKey
UMLKVWYKGPVEGG-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1ccc(cc1)n1nc(cc1C)C
Isomeric Smiles
n1(c2ccc(cc2)N=C=O)c(cc(n1)C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.298237
LogD (pH = 7.4)
2.2995348
Log P
2.2995515
Molar Refractivity
63.2329
Polarizability
23.233164
Polar Surface Area
47.25
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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