Molecule

ID:25367

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₉NO₃
Molecular Mass
321.36976
Exact Mass
321.13649347
Charge
0
InChI
InChI=1S/C20H19NO3/c1-3-10-24-15-7-5-14(6-8-15)19-12-17(20(22)23)16-11-13(2)4-9-18(16)21-19/h4-9,11-12H,3,10H2,1-2H3,(H,22,23)
InChIKey
QBSBOBRIDZZUBW-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)O)C
Isomeric Smiles
c1(c2c(nc(c1)c1ccc(cc1)OCCC)ccc(c2)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.590478
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.136449
LogD (pH = 7.4)
1.7048503
Log P
5.0566397
Molar Refractivity
92.7767
Polarizability
38.243965
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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