Molecule

ID:116794

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆N₂O₂
Molecular Mass
280.32114
Exact Mass
280.12117776
Charge
0
InChI
InChI=1S/C17H16N2O2/c1-2-11-7-9-12(10-8-11)19-17(20)16-15(18)13-5-3-4-6-14(13)21-16/h3-10H,2,18H2,1H3,(H,19,20)
InChIKey
POIRQSAPWBLDJQ-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)NC(=O)c1oc2c(c1N)cccc2
Isomeric Smiles
c1(c(c2c(o1)cccc2)N)C(=O)Nc1ccc(cc1)CC
Calculated Properties
JChem
Acid pKa
11.268644
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.9233186
LogD (pH = 7.4)
3.9232633
Log P
3.9233193
Molar Refractivity
84.6527
Polarizability
32.08146
Polar Surface Area
68.26
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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