Molecule

ID:25369

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₉NO₃
Molecular Mass
321.36976
Exact Mass
321.13649347
Charge
0
InChI
InChI=1S/C20H19NO3/c1-3-9-24-15-6-4-5-14(11-15)19-12-17(20(22)23)16-10-13(2)7-8-18(16)21-19/h4-8,10-12H,3,9H2,1-2H3,(H,22,23)
InChIKey
HYXKOZZZNUZYOE-UHFFFAOYSA-N
Canonic Smiles
CCCOc1cccc(c1)c1nc2ccc(cc2c(c1)C(=O)O)C
Isomeric Smiles
c1(c2c(nc(c1)c1cc(OCCC)ccc1)ccc(c2)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5846357
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.1362731
LogD (pH = 7.4)
1.7047663
Log P
5.0566397
Molar Refractivity
92.7767
Polarizability
38.247295
Polar Surface Area
59.42
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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