Molecule
ID:10505
General Information
Molecular Formula
C₁₁H₁₂O₃
Molecular Mass
192.21118
Exact Mass
192.07864424
Charge
0
InChI
InChI=1S/C11H12O3/c12-11(13)4-2-8-1-3-10-9(7-8)5-6-14-10/h1,3,7H,2,4-6H2,(H,12,13)
InChIKey
DPQFYUVHQLRVGR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccc2c(c1)CCO2
Isomeric Smiles
c1cc(cc2c1OCC2)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.247226
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.66368383
LogD (pH = 7.4)
-1.062994
Log P
1.93778
Molar Refractivity
51.7394
Polarizability
19.926456
Polar Surface Area
46.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
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
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Molecule Details
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References
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Bioactivity
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