Molecule
ID:122342
General Information
Molecular Formula
C₁₆H₂₁N₃O
Molecular Mass
271.35744
Exact Mass
271.16846231
Charge
0
InChI
InChI=1S/C16H21N3O/c1-15-7-18-9-16(2,14(15)20)10-19(8-15)13(18)11-4-3-5-12(17)6-11/h3-6,13H,7-10,17H2,1-2H3
InChIKey
JKNBPTOSZHTZHR-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)C1N2CC3(CN1CC(C2)(C3=O)C)C
Isomeric Smiles
C12(C(=O)C3(CN(C(N(C3)C1)c1cc(N)ccc1)C2)C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2159951
LogD (pH = 7.4)
2.053153
Log P
2.0868156
Molar Refractivity
79.711
Polarizability
30.820465
Polar Surface Area
49.57
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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