Molecule

ID:18679

General Information
Structure
Molecular Formula
C₁₁H₁₂O₃
Molecular Mass
192.21118
Exact Mass
192.07864424
Charge
0
InChI
InChI=1S/C11H12O3/c12-11(13)7-14-10-5-4-8-2-1-3-9(8)6-10/h4-6H,1-3,7H2,(H,12,13)
InChIKey
VJJPTBBOPNGSRR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc2c(c1)CCC2
Isomeric Smiles
c12c(ccc(c1)OCC(=O)O)CCC2
Calculated Properties
JChem
Acid pKa
3.8938956
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6896638
LogD (pH = 7.4)
-0.91549087
Log P
2.3012433
Molar Refractivity
51.487
Polarizability
19.852705
Polar Surface Area
46.53
Rotatable Bonds
3
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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