Molecule

ID:33911

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁N₃O
Molecular Mass
295.37884
Exact Mass
295.16846231
Charge
0
InChI
InChI=1S/C18H21N3O/c1-18(2,3)13-6-4-11(5-7-13)12-8-15-14(16(22)9-12)10-20-17(19)21-15/h4-7,10,12H,8-9H2,1-3H3,(H2,19,20,21)
InChIKey
JMMSRJPXFAIOJR-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc2c(n1)CC(CC2=O)c1ccc(cc1)C(C)(C)C
Isomeric Smiles
c12c(nc(nc2)N)CC(CC1=O)c1ccc(C(C)(C)C)cc1
Calculated Properties
JChem
Acid pKa
15.513133
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.0471354
LogD (pH = 7.4)
3.047268
Log P
3.0472696
Molar Refractivity
88.5231
Polarizability
33.250694
Polar Surface Area
68.87
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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