Molecule

ID:34992

General Information
Structure
Molecular Formula
C₁₈H₂₂N₂O₃
Molecular Mass
314.37888
Exact Mass
314.16304257
Charge
0
InChI
InChI=1S/C18H22N2O3/c1-12-3-5-14(6-4-12)17-19-16(13(2)23-17)11-20-9-7-15(8-10-20)18(21)22/h3-6,15H,7-11H2,1-2H3,(H,21,22)
InChIKey
XBAOOTXRFPFJNI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)C
Isomeric Smiles
n1c(c(oc1c1ccc(cc1)C)C)CN1CCC(C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
4.2867246
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.04620657
LogD (pH = 7.4)
0.005248716
Log P
0.059059467
Molar Refractivity
98.4623
Polarizability
34.306454
Polar Surface Area
66.57
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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