Molecule

ID:11472

General Information
Structure
Molecular Formula
C₁₅H₁₇NO₂
Molecular Mass
243.30098
Exact Mass
243.12592879
Charge
0
InChI
InChI=1S/C15H17NO2/c1-3-5-14(15-6-4-11-18-15)16-12-7-9-13(17-2)10-8-12/h3-4,6-11,14,16H,1,5H2,2H3
InChIKey
OYJDMLZKWITUOG-UHFFFAOYSA-N
Canonic Smiles
C=CCC(c1ccco1)Nc1ccc(cc1)OC
Isomeric Smiles
c1cc(oc1)C(Nc1ccc(cc1)OC)CC=C
Calculated Properties
JChem
Acid pKa
19.554632
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.139032
LogD (pH = 7.4)
3.152575
Log P
3.1527505
Molar Refractivity
73.3064
Polarizability
27.567299
Polar Surface Area
34.4
Rotatable Bonds
6
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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