Molecule

ID:11490

General Information
Structure
Molecular Formula
C₁₅H₂₁NO₃
Molecular Mass
263.33214
Exact Mass
263.15214354
Charge
0
InChI
InChI=1S/C15H21NO3/c1-3-6-12-8-5-9-13(7-4-2)16(12)14(17)10-11-15(18)19/h3-5,8,12-13H,1-2,6-7,9-11H2,(H,18,19)
InChIKey
WBXPWEDSQDDQSJ-UHFFFAOYSA-N
Canonic Smiles
C=CCC1CC=CC(N1C(=O)CCC(=O)O)CC=C
Isomeric Smiles
O=C(CCC(=O)N1C(C=CCC1CC=C)CC=C)O
Calculated Properties
JChem
Acid pKa
4.760749
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2343556
LogD (pH = 7.4)
-0.5420182
Log P
2.0456347
Molar Refractivity
75.433
Polarizability
28.625546
Polar Surface Area
57.61
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
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Molecule Details
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References
Bioactivity
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