Molecule

ID:132503

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₅NO₅
Molecular Mass
359.4162
Exact Mass
359.17327291
Charge
0
InChI
InChI=1S/C20H25NO5/c1-20-7-6-13-12-3-2-11(22)8-15(12)17(21-26-10-19(24)25)9-14(13)16(20)4-5-18(20)23/h2-3,8,13-14,16,18,22-23H,4-7,9-10H2,1H3,(H,24,25)/b21-17-/t13-,14-,16+,18+,20+/m1/s1
InChIKey
AWARIMYXKAIIGO-UYGYUSPXSA-N
Canonic Smiles
OC(=O)CO/N=C\1/C[C@@H]2[C@@H](c3c1cc(O)cc3)CC[C@]1([C@H]2CC[C@@H]1O)C
Isomeric Smiles
C[C@]12CC[C@@H]3c4ccc(cc4/C(=N\OCC(=O)O)/C[C@H]3[C@@H]1CC[C@@H]2O)O
Calculated Properties
JChem
Acid pKa
3.5530076
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
0.4000625
LogD (pH = 7.4)
-0.93454087
Log P
2.052689
Molar Refractivity
95.0798
Polarizability
37.028687
Polar Surface Area
99.35
Rotatable Bonds
3
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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