Molecule

ID:21243

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₇NO₅
Molecular Mass
349.42138
Exact Mass
349.18892297
Charge
0
InChI
InChI=1S/C19H27NO5/c1-12(2)13-6-8-14(9-7-13)24-15-10-16(17(21)22)20(11-15)18(23)25-19(3,4)5/h6-9,12,15-16H,10-11H2,1-5H3,(H,21,22)/t15-,16-/m0/s1
InChIKey
UOBWQSSBKHDJFL-HOTGVXAUSA-N
Canonic Smiles
CC(c1ccc(cc1)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)C
Isomeric Smiles
N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1ccc(cc1)C(C)C
Calculated Properties
JChem
Acid pKa
3.7187755
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8368478
LogD (pH = 7.4)
0.31970346
Log P
3.6175148
Molar Refractivity
92.828
Polarizability
36.581272
Polar Surface Area
76.07
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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