Molecule

ID:28455

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆N₂O₂
Molecular Mass
280.32114
Exact Mass
280.12117776
Charge
0
InChI
InChI=1S/C17H16N2O2/c1-3-14-5-6-19-15(14)7-12(1)9-18-10-13-2-4-16-17(8-13)21-11-20-16/h1-8,18-19H,9-11H2
InChIKey
LMZJQHDRIGPUGC-UHFFFAOYSA-N
Canonic Smiles
N(Cc1ccc2c(c1)[nH]cc2)Cc1ccc2c(c1)OCO2
Isomeric Smiles
c12[nH]ccc1ccc(c2)CNCc1cc2c(OCO2)cc1
Calculated Properties
JChem
Acid pKa
16.34722
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.023462584
LogD (pH = 7.4)
1.4985108
Log P
2.978063
Molar Refractivity
80.772
Polarizability
32.825443
Polar Surface Area
46.28
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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