Molecule
ID:31058
General Information
Molecular Formula
C₁₄H₁₈N₂O₃
Molecular Mass
262.30432
Exact Mass
262.13174245
Charge
0
InChI
InChI=1S/C14H18N2O3/c1-5-19-14(17)11-8(2)16(3)9-6-7-10(18-4)13(15)12(9)11/h6-7H,5,15H2,1-4H3
InChIKey
OJVDAHGMVXXENE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(C)n(c2c1c(N)c(OC)cc2)C
Isomeric Smiles
c1(c2c(n(c1C)C)ccc(c2N)OC)C(=O)OCC
Calculated Properties
JChem
Acid pKa
18.763535
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8682934
LogD (pH = 7.4)
1.8689249
Log P
1.8689328
Molar Refractivity
75.1284
Polarizability
28.978779
Polar Surface Area
66.48
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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