Molecule

ID:33807

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₂O₃
Molecular Mass
274.31502
Exact Mass
274.13174245
Charge
0
InChI
InChI=1S/C15H18N2O3/c1-15(2,3)10-7-9(5-6-13(10)20-4)11-8-12(14(18)19)17-16-11/h5-8H,1-4H3,(H,16,17)(H,18,19)
InChIKey
VSRGSNBYNPMOGN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1C(C)(C)C)c1[nH]nc(c1)C(=O)O
Isomeric Smiles
c1(n[nH]c(c1)c1cc(C(C)(C)C)c(cc1)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1673691
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.9662418
LogD (pH = 7.4)
-0.17575207
Log P
3.2754745
Molar Refractivity
76.7724
Polarizability
30.215801
Polar Surface Area
75.21
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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