Molecule

ID:56073

General Information
Structure
Molecular Formula
C₉H₁₂O₄
Molecular Mass
184.18918
Exact Mass
184.07355886
Charge
0
InChI
InChI=1S/C9H12O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2,6-7H,3-4H2,1H3,(H,10,11)(H,12,13)
InChIKey
YZPUIHVHPSUCHD-UHFFFAOYSA-N
Canonic Smiles
CC1=CCC(C(C1)C(=O)O)C(=O)O
Isomeric Smiles
C1=C(CC(C(C1)C(=O)O)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.9291675
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.7043033
LogD (pH = 7.4)
-3.6371083
Log P
0.99434066
Molar Refractivity
45.4844
Polarizability
17.458984
Polar Surface Area
74.6
Rotatable Bonds
2
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
No Data Available
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Molecule Details
References
Bioactivity
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