Molecule

ID:21235

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₅NO₆
Molecular Mass
351.3942
Exact Mass
351.16818753
Charge
0
InChI
InChI=1S/C18H25NO6/c1-5-23-12-6-8-13(9-7-12)24-14-10-15(16(20)21)19(11-14)17(22)25-18(2,3)4/h6-9,14-15H,5,10-11H2,1-4H3,(H,20,21)/t14-,15-/m0/s1
InChIKey
RCLJVGZFLTXXID-GJZGRUSLSA-N
Canonic Smiles
CCOc1ccc(cc1)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)Oc1ccc(cc1)OCC
Calculated Properties
JChem
Acid pKa
3.5218282
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.6009629
LogD (pH = 7.4)
-0.7971087
Log P
2.5716424
Molar Refractivity
89.849
Polarizability
35.533707
Polar Surface Area
85.3
Rotatable Bonds
7
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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