Molecule

ID:31934

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₅
Molecular Mass
279.28848
Exact Mass
279.11067265
Charge
0
InChI
InChI=1S/C14H17NO5/c1-19-11-4-3-9(5-12(11)20-2)7-15-8-10(14(17)18)6-13(15)16/h3-5,10H,6-8H2,1-2H3,(H,17,18)
InChIKey
LAGVWNLMHYIYJP-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)CN1CC(CC1=O)C(=O)O
Isomeric Smiles
N1(C(=O)CC(C1)C(=O)O)Cc1cc(c(cc1)OC)OC
Calculated Properties
JChem
Acid pKa
3.5859168
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.4770935
LogD (pH = 7.4)
-2.9160538
Log P
0.43184933
Molar Refractivity
70.7795
Polarizability
27.481592
Polar Surface Area
76.07
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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