Molecule

ID:20161

General Information
Structure
Molecular Formula
C₁₄H₁₅NO₂
Molecular Mass
229.2744
Exact Mass
229.11027873
Charge
0
InChI
InChI=1S/C14H15NO2/c1-10-3-8-13(14(9-10)16-2)17-12-6-4-11(15)5-7-12/h3-9H,15H2,1-2H3
InChIKey
KWNIKBUEESOKOX-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C)ccc1Oc1ccc(cc1)N
Isomeric Smiles
c1(c(cc(cc1)C)OC)Oc1ccc(N)cc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.978109
LogD (pH = 7.4)
3.0000699
Log P
3.0003572
Molar Refractivity
68.5036
Polarizability
26.08318
Polar Surface Area
44.48
Rotatable Bonds
3
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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