Molecule

ID:33132

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂N₂O₃
Molecular Mass
302.36818
Exact Mass
302.16304257
Charge
0
InChI
InChI=1S/C17H22N2O3/c1-17(2,3)12-4-5-14-13(10-12)18-16(22-14)19-8-6-11(7-9-19)15(20)21/h4-5,10-11H,6-9H2,1-3H3,(H,20,21)
InChIKey
BFYORZUNZNWESZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1nc2c(o1)ccc(c2)C(C)(C)C
Isomeric Smiles
c1(nc2c(o1)ccc(c2)C(C)(C)C)N1CCC(C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
4.515189
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.7038362
LogD (pH = 7.4)
0.9335694
Log P
3.7303262
Molar Refractivity
83.6728
Polarizability
33.07321
Polar Surface Area
66.57
Rotatable Bonds
3
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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