Molecule

ID:106038

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄O₃
Molecular Mass
242.26986
Exact Mass
242.09429431
Charge
0
InChI
InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3
InChIKey
QZPQTZZNNJUOLS-UHFFFAOYSA-N
Canonic Smiles
O=C1C2=C(OC(CC2)(C)C)c2c(C1=O)cccc2
Isomeric Smiles
CC1(C)CCC2=C(O1)c1c(cccc1)C(=O)C2=O
Calculated Properties
JChem
LogD (pH = 7.4)
2.63
LogD (pH = 5.5)
2.63
Log P
2.63
Rotatable Bonds
0
H Donor
0
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
-4.89
Polar Surface Area
43.37
Polarizability
25.57
Molar Refractivity
69.09
LOG S
-3.98
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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