Molecule

ID:35781

General Information
Structure
Molecular Formula
C₁₈H₁₈N₂O₂
Molecular Mass
294.34772
Exact Mass
294.13682783
Charge
0
InChI
InChI=1S/C18H18N2O2/c1-11(2)13-4-7-15(8-5-13)20-12(3)19-16-10-14(18(21)22)6-9-17(16)20/h4-11H,1-3H3,(H,21,22)
InChIKey
BTLSWBMEMDCLOP-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)n1c(C)nc2c1ccc(c2)C(=O)O)C
Isomeric Smiles
c1(n(c2c(n1)cc(C(=O)O)cc2)c1ccc(cc1)C(C)C)C
Calculated Properties
JChem
Acid pKa
2.3274572
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8385113
LogD (pH = 7.4)
0.7291218
Log P
1.9328893
Molar Refractivity
95.8498
Polarizability
34.48536
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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