Molecule

ID:56217

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₃NO₄
Molecular Mass
353.41162
Exact Mass
353.16270822
Charge
0
InChI
InChI=1S/C21H23NO4/c1-13(2)18-9-4-14(3)10-19(18)26-17-7-5-16(6-8-17)22-12-15(21(24)25)11-20(22)23/h4-10,13,15H,11-12H2,1-3H3,(H,24,25)
InChIKey
AELIEVTZHBOVCP-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)Oc1ccc(cc1)N1CC(CC1=O)C(=O)O)C(C)C
Isomeric Smiles
c1(ccc(cc1)N1C(=O)CC(C(=O)O)C1)Oc1cc(ccc1C(C)C)C
Calculated Properties
JChem
Acid pKa
3.606911
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0507042
LogD (pH = 7.4)
0.5987795
Log P
3.939395
Molar Refractivity
98.4909
Polarizability
38.05311
Polar Surface Area
66.84
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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