Molecule

ID:41136

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₁N₃O
Molecular Mass
307.38954
Exact Mass
307.16846231
Charge
0
InChI
InChI=1S/C19H21N3O/c1-11-15-16(12-7-5-4-6-8-12)17-13(20-18(15)22-21-11)9-19(2,3)10-14(17)23/h4-8,16H,9-10H2,1-3H3,(H2,20,21,22)
InChIKey
FFFWFAUFYUNHEL-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(C)(C)CC2=C1C(c1ccccc1)c1c(N2)[nH]nc1C
Isomeric Smiles
c12c(C(C3=C(N1)CC(CC3=O)(C)C)c1ccccc1)c(n[nH]2)C
Calculated Properties
JChem
Acid pKa
13.024147
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.6244867
LogD (pH = 7.4)
2.6269445
Log P
2.626977
Molar Refractivity
93.5721
Polarizability
34.570366
Polar Surface Area
57.78
Rotatable Bonds
1
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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