Molecule

ID:79527

General Information
Structure
Molecular Formula
C₁₁H₁₂O₃
Molecular Mass
192.21118
Exact Mass
192.07864424
Charge
0
InChI
InChI=1S/C11H12O3/c1-3-4-9-10(13)6-5-8(7(2)12)11(9)14/h3,5-6,13-14H,1,4H2,2H3
InChIKey
SCTZFHGSNSIMHU-UHFFFAOYSA-N
Canonic Smiles
C=CCc1c(O)ccc(c1O)C(=O)C
Isomeric Smiles
O=C(c1c(c(c(cc1)O)CC=C)O)C
Calculated Properties
JChem
Acid pKa
7.68885
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.669551
LogD (pH = 7.4)
2.4929411
Log P
2.6723335
Molar Refractivity
54.7099
Polarizability
20.553633
Polar Surface Area
57.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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