Molecule

ID:21209

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₇NO₅
Molecular Mass
349.42138
Exact Mass
349.18892297
Charge
0
InChI
InChI=1S/C19H27NO5/c1-5-8-13-9-6-7-10-16(13)24-14-11-15(17(21)22)20(12-14)18(23)25-19(2,3)4/h6-7,9-10,14-15H,5,8,11-12H2,1-4H3,(H,21,22)/t14-,15-/m0/s1
InChIKey
PEOKUVOKSORQBL-GJZGRUSLSA-N
Canonic Smiles
CCCc1ccccc1O[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)Oc1c(CCC)cccc1
Calculated Properties
JChem
Acid pKa
3.8450027
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1163206
LogD (pH = 7.4)
0.5339285
Log P
3.7750645
Molar Refractivity
92.8804
Polarizability
36.583385
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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