Molecule

ID:27309

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅N₃O
Molecular Mass
241.2884
Exact Mass
241.12151212
Charge
0
InChI
InChI=1S/C14H15N3O/c1-8-2-5-12-10(6-8)11(14(18)17-15)7-13(16-12)9-3-4-9/h2,5-7,9H,3-4,15H2,1H3,(H,17,18)
InChIKey
JKUVZRGYJKBAGP-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc(nc2c1cc(C)cc2)C1CC1
Isomeric Smiles
c1(c2c(nc(c1)C1CC1)ccc(c2)C)C(=O)NN
Calculated Properties
JChem
Acid pKa
14.634875
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.1074193
LogD (pH = 7.4)
2.1096246
Log P
2.1096528
Molar Refractivity
70.5737
Polarizability
27.695454
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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