Molecule

ID:37519

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₇NO₄
Molecular Mass
321.41128
Exact Mass
321.19400835
Charge
0
InChI
InChI=1S/C18H27NO4/c1-5-22-15-8-6-7-13(9-15)16-11-19(10-14(16)12-20)17(21)23-18(2,3)4/h6-9,14,16,20H,5,10-12H2,1-4H3/t14-,16-/m0/s1
InChIKey
HGFQVUGATGCNKU-HOCLYGCPSA-N
Canonic Smiles
CCOc1cccc(c1)[C@@H]1CN(C[C@H]1CO)C(=O)OC(C)(C)C
Isomeric Smiles
C1[C@H]([C@@H](CN1C(=O)OC(C)(C)C)CO)c1cc(ccc1)OCC
Calculated Properties
JChem
Acid pKa
15.40826
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1638765
LogD (pH = 7.4)
2.1638765
Log P
2.1638765
Molar Refractivity
89.3094
Polarizability
34.89857
Polar Surface Area
59.0
Rotatable Bonds
6
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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