Molecule

ID:56036

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O
Molecular Mass
213.23524
Exact Mass
213.09021199
Charge
0
InChI
InChI=1S/C12H11N3O/c13-11-6-2-1-5-10(11)12(16)15-9-4-3-7-14-8-9/h1-8H,13H2,(H,15,16)
InChIKey
KNACUADYYQPXOO-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1N)Nc1cccnc1
Isomeric Smiles
C(=O)(c1c(N)cccc1)Nc1cnccc1
Calculated Properties
JChem
Acid pKa
11.3723
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6406904
LogD (pH = 7.4)
1.6681677
Log P
1.6685323
Molar Refractivity
64.135
Polarizability
23.177399
Polar Surface Area
68.01
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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