Molecule

ID:61350

General Information
Structure
Molecular Formula
C₁₈H₁₃NO₃
Molecular Mass
291.30072
Exact Mass
291.08954328
Charge
0
InChI
InChI=1S/C18H13NO3/c1-19-10-11(13-4-2-3-5-15(13)19)8-17-18(21)14-7-6-12(20)9-16(14)22-17/h2-10,20H,1H3/b17-8-
InChIKey
FIBUPWAMVDZIAE-IUXPMGMMSA-N
Canonic Smiles
Oc1ccc2c(c1)O/C(=C\c1cn(c3c1cccc3)C)/C2=O
Isomeric Smiles
C\1(=C\c2cn(c3c2cccc3)C)/C(=O)c2c(O1)cc(cc2)O
Calculated Properties
JChem
Acid pKa
7.652104
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2181199
LogD (pH = 7.4)
3.0298476
Log P
3.221147
Molar Refractivity
85.0104
Polarizability
32.850937
Polar Surface Area
51.46
Rotatable Bonds
1
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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