Molecule

ID:18778

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂O₄
Molecular Mass
172.17848
Exact Mass
172.07355886
Charge
0
InChI
InChI=1S/C8H12O4/c9-6(10)8(7(11)12)4-2-1-3-5-8/h1-5H2,(H,9,10)(H,11,12)
InChIKey
QYQADNCHXSEGJT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(CCCCC1)C(=O)O
Isomeric Smiles
C1CCCCC1(C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.4967918
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.2756592
LogD (pH = 7.4)
-2.6001506
Log P
1.6378634
Molar Refractivity
40.0641
Polarizability
15.894539
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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