Molecule

ID:56261

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃NO₃
Molecular Mass
255.26862
Exact Mass
255.08954328
Charge
0
InChI
InChI=1S/C15H13NO3/c17-15(18)12-5-7-14(16-9-12)19-13-6-4-10-2-1-3-11(10)8-13/h4-9H,1-3H2,(H,17,18)
InChIKey
CEDAGJZABIGBSS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(nc1)Oc1ccc2c(c1)CCC2
Isomeric Smiles
c1(C(=O)O)cnc(Oc2cc3c(cc2)CCC3)cc1
Calculated Properties
JChem
Acid pKa
3.7592785
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.773588
LogD (pH = 7.4)
0.23476931
Log P
3.5155866
Molar Refractivity
70.5928
Polarizability
26.731379
Polar Surface Area
59.42
Rotatable Bonds
3
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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