Molecule

ID:33737

General Information
Structure
Molecular Formula
C₁₅H₁₉NO₄
Molecular Mass
277.31566
Exact Mass
277.13140809
Charge
0
InChI
InChI=1S/C15H19NO4/c1-19-14-4-2-12(3-5-15(17)18)10-13(14)11-16-6-8-20-9-7-16/h2-5,10H,6-9,11H2,1H3,(H,17,18)/b5-3+
InChIKey
LRCBHFOYDOGHQV-HWKANZROSA-N
Canonic Smiles
COc1ccc(cc1CN1CCOCC1)/C=C/C(=O)O
Isomeric Smiles
c1(CN2CCOCC2)c(ccc(/C=C/C(=O)O)c1)OC
Calculated Properties
JChem
Acid pKa
3.7686498
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.7142366
LogD (pH = 7.4)
-1.4804397
Log P
-0.6970625
Molar Refractivity
77.1403
Polarizability
29.413113
Polar Surface Area
59.0
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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