Molecule

ID:14412

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂O₄
Molecular Mass
184.18918
Exact Mass
184.07355886
Charge
0
InChI
InChI=1S/C9H12O4/c10-7-5-6(8(11)12)9(13-7)3-1-2-4-9/h6H,1-5H2,(H,11,12)
InChIKey
RHSJEQPXBBAWME-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(C2(O1)CCCC2)C(=O)O
Isomeric Smiles
C12(C(CC(=O)O1)C(=O)O)CCCC2
Calculated Properties
JChem
Acid pKa
4.07938
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.6267617
LogD (pH = 7.4)
-2.3051126
Log P
0.8066739
Molar Refractivity
42.6968
Polarizability
17.243547
Polar Surface Area
63.6
Rotatable Bonds
1
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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