Molecule

ID:78512

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆N₂O₂
Molecular Mass
256.29974
Exact Mass
256.12117776
Charge
0
InChI
InChI=1S/C15H16N2O2/c1-9-6-10(2)8-11(7-9)17-14-12(15(18)19)4-3-5-13(14)16/h3-8,17H,16H2,1-2H3,(H,18,19)
InChIKey
XMZDOYVKQBUTHQ-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(cc(c1)C)Nc1c(N)cccc1C(=O)O
Isomeric Smiles
O=C(c1c(c(ccc1)N)Nc1cc(cc(c1)C)C)O
Calculated Properties
JChem
Acid pKa
4.5788074
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.5804193
LogD (pH = 7.4)
1.8087021
Log P
4.429429
Molar Refractivity
76.5832
Polarizability
28.05177
Polar Surface Area
75.35
Rotatable Bonds
3
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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