Molecule

ID:39382

General Information
Structure
Molecular Formula
C₁₈H₂₅NO₅
Molecular Mass
335.3948
Exact Mass
335.17327291
Charge
0
InChI
InChI=1S/C18H25NO5/c1-18(2,3)24-17(22)19-11-15(9-14(19)10-16(20)21)23-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,20,21)/t14-,15+/m0/s1
InChIKey
JMUKNEBKTDVWBE-LSDHHAIUSA-N
Canonic Smiles
OC(=O)C[C@@H]1C[C@H](CN1C(=O)OC(C)(C)C)OCc1ccccc1
Isomeric Smiles
C1[C@H](CN([C@@H]1CC(=O)O)C(=O)OC(C)(C)C)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
4.3285837
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2929388
LogD (pH = 7.4)
-0.45122194
Log P
2.4907773
Molar Refractivity
88.3654
Polarizability
34.834476
Polar Surface Area
76.07
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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