Molecule

ID:101174

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₇N₃O₂
Molecular Mass
305.41518
Exact Mass
305.21032712
Charge
0
InChI
InChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)20-11-9-19(10-12-20)15-7-5-14(6-8-15)13-18-4/h5-8,18H,9-13H2,1-4H3
InChIKey
VERAVZPFPZKVCT-UHFFFAOYSA-N
Canonic Smiles
CNCc1ccc(cc1)N1CCN(CC1)C(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(N1CCN(c2ccc(cc2)CNC)CC1)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.82026255
LogD (pH = 7.4)
0.037328262
Log P
2.3869033
Molar Refractivity
89.4851
Polarizability
34.418373
Polar Surface Area
44.81
Rotatable Bonds
5
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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