Molecule

ID:28971

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₅NO₃
Molecular Mass
315.4067
Exact Mass
315.18344367
Charge
0
InChI
InChI=1S/C19H25NO3/c1-5-15(23-16-8-6-14(2)7-9-16)13-20-18-12-17(21-3)10-11-19(18)22-4/h6-12,15,20H,5,13H2,1-4H3
InChIKey
VKDHWOYYHRKIGL-UHFFFAOYSA-N
Canonic Smiles
CCC(Oc1ccc(cc1)C)CNc1cc(OC)ccc1OC
Isomeric Smiles
c1(NCC(Oc2ccc(cc2)C)CC)cc(ccc1OC)OC
Calculated Properties
JChem
Acid pKa
18.063612
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.2123666
LogD (pH = 7.4)
4.2270594
Log P
4.2272496
Molar Refractivity
93.7144
Polarizability
35.908237
Polar Surface Area
39.72
Rotatable Bonds
8
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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