Molecule

ID:61380

General Information
Structure
Molecular Formula
C₂₀H₁₈N₂O
Molecular Mass
302.36972
Exact Mass
302.14191321
Charge
0
InChI
InChI=1S/C20H18N2O/c1-13(20-21-18-5-3-4-6-19(18)22-20)14-7-8-16-12-17(23-2)10-9-15(16)11-14/h3-13H,1-2H3,(H,21,22)
InChIKey
UDIAOOPLLRAFMQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)ccc(c2)C(c1nc2c([nH]1)cccc2)C
Isomeric Smiles
c1(nc2c([nH]1)cccc2)C(c1cc2c(cc(cc2)OC)cc1)C
Calculated Properties
JChem
Acid pKa
12.125583
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.1657543
LogD (pH = 7.4)
4.5820723
Log P
4.5917006
Molar Refractivity
91.619
Polarizability
38.0234
Polar Surface Area
37.91
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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