Molecule

ID:12599

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁NO₅
Molecular Mass
295.33094
Exact Mass
295.14197278
Charge
0
InChI
InChI=1S/C15H21NO5/c1-20-12-7-6-11(10-13(12)21-2)8-9-16-14(17)4-3-5-15(18)19/h6-7,10H,3-5,8-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKey
IJVGZJBNIWUEPJ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CCNC(=O)CCCC(=O)O)ccc1OC
Isomeric Smiles
c1c(c(cc(c1)CCNC(=O)CCCC(=O)O)OC)OC
Calculated Properties
JChem
Acid pKa
4.2861795
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.07688388
LogD (pH = 7.4)
-1.8124048
Log P
1.1606109
Molar Refractivity
77.1509
Polarizability
30.02597
Polar Surface Area
84.86
Rotatable Bonds
9
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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