Molecule

ID:61357

General Information
Structure
Molecular Formula
C₁₇H₁₄O₄
Molecular Mass
282.29066
Exact Mass
282.08920893
Charge
0
InChI
InChI=1S/C17H14O4/c1-10-13(18)8-7-12-16(19)15(21-17(10)12)9-11-5-3-4-6-14(11)20-2/h3-9,18H,1-2H3/b15-9-
InChIKey
NGXUIQKQVIBFIN-DHDCSXOGSA-N
Canonic Smiles
COc1ccccc1/C=C/1\Oc2c(C1=O)ccc(c2C)O
Isomeric Smiles
c12O/C(=C\c3c(OC)cccc3)/C(=O)c1ccc(c2C)O
Calculated Properties
JChem
Acid pKa
8.094584
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.2533631
LogD (pH = 7.4)
3.175123
Log P
3.2544591
Molar Refractivity
80.5316
Polarizability
30.158463
Polar Surface Area
55.76
Rotatable Bonds
2
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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