Molecule

ID:53662

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₅N₃O₃
Molecular Mass
331.4094
Exact Mass
331.18959168
Charge
0
InChI
InChI=1S/C18H25N3O3/c1-12-5-6-14-15(11-12)21(16(22)19-14)13-7-9-20(10-8-13)17(23)24-18(2,3)4/h5-6,11,13H,7-10H2,1-4H3,(H,19,22)
InChIKey
OAWZQSMENFQQHO-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)n(C1CCN(CC1)C(=O)OC(C)(C)C)c(=O)[nH]2
Isomeric Smiles
c1(=O)n(c2c([nH]1)ccc(c2)C)C1CCN(C(=O)OC(C)(C)C)CC1
Calculated Properties
JChem
Acid pKa
13.047185
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6307814
LogD (pH = 7.4)
2.6307805
Log P
2.6307814
Molar Refractivity
93.3034
Polarizability
35.128227
Polar Surface Area
61.88
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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