Molecule

ID:10481

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆N₂O₂
Molecular Mass
280.32114
Exact Mass
280.12117776
Charge
0
InChI
InChI=1S/C17H16N2O2/c1-21-14-8-6-12(7-9-14)17(20)10-13-11-18-15-4-2-3-5-16(15)19-13/h2-9,11,17,20H,10H2,1H3
InChIKey
XFSFQVYLHSALNX-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(Cc1cnc2c(n1)cccc2)O
Isomeric Smiles
C(Cc1nc2c(nc1)cccc2)(O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
14.184087
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.4766958
LogD (pH = 7.4)
2.476781
Log P
2.476782
Molar Refractivity
79.1895
Polarizability
32.40745
Polar Surface Area
55.24
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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