Molecule

ID:56207

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇NO₅
Molecular Mass
327.33128
Exact Mass
327.11067265
Charge
0
InChI
InChI=1S/C18H17NO5/c1-23-14-6-8-16(9-7-14)24-15-4-2-13(3-5-15)19-11-12(18(21)22)10-17(19)20/h2-9,12H,10-11H2,1H3,(H,21,22)
InChIKey
YGNMDVDHWRCYNL-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)Oc1ccc(cc1)N1CC(CC1=O)C(=O)O
Isomeric Smiles
c1cc(ccc1Oc1ccc(cc1)OC)N1C(=O)CC(C(=O)O)C1
Calculated Properties
JChem
Acid pKa
3.6134982
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.14095834
LogD (pH = 7.4)
-1.3149883
Log P
2.023293
Molar Refractivity
85.7221
Polarizability
33.388073
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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