Molecule

ID:11607

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉NO₅
Molecular Mass
317.33646
Exact Mass
317.12632271
Charge
0
InChI
InChI=1S/C15H17NO.C2H2O4/c1-2-7-15(13-8-4-3-5-9-13)16-12-14-10-6-11-17-14;3-1(4)2(5)6/h2-6,8-11,15-16H,1,7,12H2;(H,3,4)(H,5,6)
InChIKey
WLWHNIVQYFFLOA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.C=CCC(c1ccccc1)NCc1ccco1
Isomeric Smiles
c1cc(oc1)CNC(c1ccccc1)CC=C.O=C(O)C(=O)O
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.925147
LogD (pH = 7.4)
2.6593955
Log P
3.3959925
Molar Refractivity
69.8974
Polarizability
27.313177
Polar Surface Area
25.17
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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