Molecule

ID:28398

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₂N₂O₂
Molecular Mass
322.40088
Exact Mass
322.16812795
Charge
0
InChI
InChI=1S/C20H22N2O2/c23-19(24)17-12-22(16-4-2-1-3-5-16)21-18(17)20-9-13-6-14(10-20)8-15(7-13)11-20/h1-5,12-15H,6-11H2,(H,23,24)
InChIKey
HJDASZASOCACNB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cn(nc1C12CC3CC(C2)CC(C1)C3)c1ccccc1
Isomeric Smiles
c1(c(nn(c1)c1ccccc1)C12CC3CC(C2)CC(C1)C3)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3989894
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3515065
LogD (pH = 7.4)
1.0450915
Log P
4.4511395
Molar Refractivity
92.012
Polarizability
35.884144
Polar Surface Area
55.12
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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