Molecule

ID:5403

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀O₄
Molecular Mass
194.184
Exact Mass
194.0579088
Charge
0
InChI
InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
InChIKey
KSEBMYQBYZTDHS-HWKANZROSA-N
Canonic Smiles
COc1cc(/C=C/C(=O)O)ccc1O
Isomeric Smiles
c1(ccc(cc1OC)/C=C/C(=O)O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.64
LogD (pH = 5.5)
-0.15
Log P
1.67
Rotatable Bonds
3
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.68
Polar Surface Area
66.76
Polarizability
19.35
Molar Refractivity
51.50
LOG S
-1.72
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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