Molecule

ID:21216

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₄N₂O₆
Molecular Mass
364.39296
Exact Mass
364.1634365
Charge
0
InChI
InChI=1S/C18H24N2O6/c1-11(21)19-12-6-5-7-13(8-12)25-14-9-15(16(22)23)20(10-14)17(24)26-18(2,3)4/h5-8,14-15H,9-10H2,1-4H3,(H,19,21)(H,22,23)/t14-,15-/m0/s1
InChIKey
CWSXGJMVGLXKHU-GJZGRUSLSA-N
Canonic Smiles
CC(=O)Nc1cccc(c1)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
Isomeric Smiles
N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1cc(NC(=O)C)ccc1
Calculated Properties
JChem
Acid pKa
3.6610909
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.22617461
LogD (pH = 7.4)
-1.7105166
Log P
1.610216
Molar Refractivity
93.5002
Polarizability
36.08607
Polar Surface Area
105.17
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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