Molecule

ID:61044

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅N₃O
Molecular Mass
241.2884
Exact Mass
241.12151212
Charge
0
InChI
InChI=1S/C14H15N3O/c1-8-7-14(2,3)17-12-9(8)5-4-6-10(12)11(16-15)13(17)18/h4-7H,15H2,1-3H3/b16-11+
InChIKey
CBNKUBXXQIEEHT-LFIBNONCSA-N
Canonic Smiles
N/N=C\1/C(=O)N2c3c1cccc3C(=CC2(C)C)C
Isomeric Smiles
N12C(=O)/C(=N/N)/c3c1c(C(=CC2(C)C)C)ccc3
Calculated Properties
JChem
Acid pKa
19.525812
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8894781
LogD (pH = 7.4)
1.8894846
Log P
1.8894848
Molar Refractivity
72.3443
Polarizability
26.763182
Polar Surface Area
58.69
Rotatable Bonds
0
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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