Molecule

ID:33729

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁NO₃
Molecular Mass
263.33214
Exact Mass
263.15214354
Charge
0
InChI
InChI=1S/C15H21NO3/c1-4-16(5-2)11-13-10-12(7-9-15(17)18)6-8-14(13)19-3/h6-10H,4-5,11H2,1-3H3,(H,17,18)/b9-7+
InChIKey
YELNHZBKGVHJGV-VQHVLOKHSA-N
Canonic Smiles
CCN(Cc1cc(/C=C/C(=O)O)ccc1OC)CC
Isomeric Smiles
c1(c(ccc(/C=C/C(=O)O)c1)OC)CN(CC)CC
Calculated Properties
JChem
Acid pKa
3.770012
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.10071983
LogD (pH = 7.4)
-0.116477765
Log P
-0.09682232
Molar Refractivity
77.563
Polarizability
29.43791
Polar Surface Area
49.77
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
No Data Available
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Molecule Details
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References
Bioactivity
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