Molecule

ID:115439

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇NO₂
Molecular Mass
267.32238
Exact Mass
267.12592879
Charge
0
InChI
InChI=1S/C17H17NO2/c1-12-4-2-5-13(10-12)11-18-9-8-14-15(17(18)20)6-3-7-16(14)19/h2-7,10,19H,8-9,11H2,1H3
InChIKey
HKXDQOGGSTUMEF-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)CN1CCc2c(C1=O)cccc2O
Isomeric Smiles
C1(=O)N(Cc2cc(ccc2)C)CCc2c1cccc2O
Calculated Properties
JChem
Acid pKa
8.646521
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.245148
LogD (pH = 7.4)
3.2216737
Log P
3.245456
Molar Refractivity
79.8741
Polarizability
29.913458
Polar Surface Area
40.54
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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