Molecule

ID:69798

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂O₄
Molecular Mass
172.17848
Exact Mass
172.07355886
Charge
0
InChI
InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)
InChIKey
PXGZQGDTEZPERC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCC(CC1)C(=O)O
Isomeric Smiles
C1(CCC(CC1)C(=O)O)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-4.81
LogD (pH = 5.5)
-1.38
Log P
1.11
Rotatable Bonds
2
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.90
Polar Surface Area
74.60
Polarizability
16.75
Molar Refractivity
40.09
LOG S
-0.64
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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