Molecule

ID:117988

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₂
Molecular Mass
205.253
Exact Mass
205.11027873
Charge
0
InChI
InChI=1S/C12H15NO2/c1-7(13)12-8(2)15-11-5-4-9(14-3)6-10(11)12/h4-7H,13H2,1-3H3
InChIKey
QAYAKUAJCZVLEF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(C(N)C)c(o2)C
Isomeric Smiles
c1(c(oc2c1cc(cc2)OC)C)C(N)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.2685572
LogD (pH = 7.4)
-0.3080866
Log P
1.7166027
Molar Refractivity
59.4042
Polarizability
24.210262
Polar Surface Area
48.39
Rotatable Bonds
2
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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