Molecule

ID:47513

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₀N₂O₅
Molecular Mass
378.4626
Exact Mass
378.21547207
Charge
0
InChI
InChI=1S/C20H30N2O5/c1-6-21(7-2)14-9-8-10-15(11-14)26-16-12-17(18(23)24)22(13-16)19(25)27-20(3,4)5/h8-11,16-17H,6-7,12-13H2,1-5H3,(H,23,24)/t16-,17-/m0/s1
InChIKey
QYJBRFJEESJRQG-IRXDYDNUSA-N
Canonic Smiles
CCN(c1cccc(c1)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)CC
Isomeric Smiles
[C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1cccc(c1)N(CC)CC
Calculated Properties
JChem
Acid pKa
3.634337
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.323235
LogD (pH = 7.4)
-0.114158936
Log P
1.9217049
Molar Refractivity
102.563
Polarizability
39.645954
Polar Surface Area
79.31
Rotatable Bonds
8
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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