Molecule

ID:45538

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆N₂O₂
Molecular Mass
256.29974
Exact Mass
256.12117776
Charge
0
InChI
InChI=1S/C15H16N2O2/c1-11-7-8-12(9-14(11)16)17-15(18)10-19-13-5-3-2-4-6-13/h2-9H,10,16H2,1H3,(H,17,18)
InChIKey
BTYCCOJQIHANMZ-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(c(c1)N)C)COc1ccccc1
Isomeric Smiles
c1(cc(NC(=O)COc2ccccc2)ccc1C)N
Calculated Properties
JChem
Acid pKa
12.651505
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.406152
LogD (pH = 7.4)
2.4122741
Log P
2.4123552
Molar Refractivity
76.6247
Polarizability
28.382374
Polar Surface Area
64.35
Rotatable Bonds
4
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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