Molecule

ID:47565

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₇NO₅
Molecular Mass
349.42138
Exact Mass
349.18892297
Charge
0
InChI
InChI=1S/C19H27NO5/c1-5-6-13-7-9-14(10-8-13)24-15-11-16(17(21)22)20(12-15)18(23)25-19(2,3)4/h7-10,15-16H,5-6,11-12H2,1-4H3,(H,21,22)/t15-,16-/m0/s1
InChIKey
LTWQZKKJKJRALC-HOTGVXAUSA-N
Canonic Smiles
CCCc1ccc(cc1)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
Isomeric Smiles
[C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(cc1)CCC
Calculated Properties
JChem
Acid pKa
3.724068
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9995108
LogD (pH = 7.4)
0.47944823
Log P
3.7750645
Molar Refractivity
92.8804
Polarizability
36.581913
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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