Molecule

ID:61319

General Information
Structure
Molecular Formula
C₁₇H₁₄O₄
Molecular Mass
282.29066
Exact Mass
282.08920893
Charge
0
InChI
InChI=1S/C17H14O4/c1-2-20-14-6-4-3-5-11(14)9-16-17(19)13-8-7-12(18)10-15(13)21-16/h3-10,18H,2H2,1H3/b16-9-
InChIKey
UYRWFUSYCUAJGS-SXGWCWSVSA-N
Canonic Smiles
CCOc1ccccc1/C=C/1\Oc2c(C1=O)ccc(c2)O
Isomeric Smiles
C\1(=C\c2c(OCC)cccc2)/C(=O)c2c(O1)cc(cc2)O
Calculated Properties
JChem
Acid pKa
7.651996
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.0948176
LogD (pH = 7.4)
2.906508
Log P
3.0978458
Molar Refractivity
80.239
Polarizability
30.23292
Polar Surface Area
55.76
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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