Molecule

ID:21221

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₃NO₅
Molecular Mass
321.36822
Exact Mass
321.15762284
Charge
0
InChI
InChI=1S/C17H23NO5/c1-11-6-5-7-12(8-11)22-13-9-14(15(19)20)18(10-13)16(21)23-17(2,3)4/h5-8,13-14H,9-10H2,1-4H3,(H,19,20)/t13-,14-/m0/s1
InChIKey
AVWHITFZAVWFOC-KBPBESRZSA-N
Canonic Smiles
Cc1cccc(c1)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)Oc1cc(ccc1)C
Calculated Properties
JChem
Acid pKa
3.8872313
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2679222
LogD (pH = 7.4)
-0.33421415
Log P
2.885927
Molar Refractivity
83.6784
Polarizability
32.91654
Polar Surface Area
76.07
Rotatable Bonds
5
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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