Molecule

ID:16839

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇NO₂
Molecular Mass
255.31168
Exact Mass
255.12592879
Charge
0
InChI
InChI=1S/C16H17NO2/c1-10-4-5-13-12(9-10)16-11(6-8-19-16)15(17-13)14-3-2-7-18-14/h2-5,7,9,11,15-17H,6,8H2,1H3
InChIKey
JRMFPRLCQZRNAX-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)C1OCCC1C(N2)c1ccco1
Isomeric Smiles
C12C(c3c(NC1c1ccco1)ccc(c3)C)OCC2
Calculated Properties
JChem
Acid pKa
16.972433
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6333892
LogD (pH = 7.4)
2.6336975
Log P
2.6337013
Molar Refractivity
74.7852
Polarizability
28.121407
Polar Surface Area
34.4
Rotatable Bonds
1
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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