Molecule

ID:55976

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁NO
Molecular Mass
243.34404
Exact Mass
243.1623143
Charge
0
InChI
InChI=1S/C16H21NO/c17-14-6-13(1-2-15(14)18)16-7-10-3-11(8-16)5-12(4-10)9-16/h1-2,6,10-12,18H,3-5,7-9,17H2
InChIKey
SLJXQQVEFXLOAI-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1N)C12CC3CC(C2)CC(C1)C3
Isomeric Smiles
C12(c3cc(c(cc3)O)N)CC3CC(C2)CC(C1)C3
Calculated Properties
JChem
Acid pKa
10.536996
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.1381896
LogD (pH = 7.4)
3.1883433
Log P
3.1893964
Molar Refractivity
73.4474
Polarizability
28.229588
Polar Surface Area
46.25
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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