Molecule

ID:59085

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅NO₄
Molecular Mass
309.316
Exact Mass
309.10010797
Charge
0
InChI
InChI=1S/C18H15NO4/c1-11-7-8-15(16(9-11)22-2)23-17-10-13(18(20)21)12-5-3-4-6-14(12)19-17/h3-10H,1-2H3,(H,20,21)
InChIKey
PFVBJNVMBSJNBF-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C)ccc1Oc1nc2ccccc2c(c1)C(=O)O
Isomeric Smiles
c1(C(=O)O)c2c(nc(Oc3c(cc(cc3)C)OC)c1)cccc2
Calculated Properties
JChem
Acid pKa
3.5356796
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.281589
LogD (pH = 7.4)
0.87454474
Log P
4.2389784
Molar Refractivity
85.2942
Polarizability
33.88431
Polar Surface Area
68.65
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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