Molecule

ID:42789

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄O₃
Molecular Mass
254.28056
Exact Mass
254.09429431
Charge
0
InChI
InChI=1S/C16H14O3/c1-19-13-9-6-12(7-10-13)8-11-16(18)14-4-2-3-5-15(14)17/h2-11,17H,1H3/b11-8+
InChIKey
NXBNYUSXDBHELA-DHZHZOJOSA-N
Canonic Smiles
COc1ccc(cc1)/C=C/C(=O)c1ccccc1O
Isomeric Smiles
c1(C(=O)/C=C/c2ccc(cc2)OC)c(O)cccc1
Calculated Properties
JChem
Acid pKa
8.194459
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.0782185
LogD (pH = 7.4)
4.014933
Log P
4.0790887
Molar Refractivity
75.3211
Polarizability
28.45538
Polar Surface Area
46.53
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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