Molecule

ID:69871

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)/t5-,6-
InChIKey
PXGZQGDTEZPERC-IZLXSQMJSA-N
Canonic Smiles
OC(=O)[C@@H]1CC[C@H](CC1)C(=O)O
Isomeric Smiles
[C@@H]1(CC[C@@H](CC1)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9035728
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.3840083
LogD (pH = 7.4)
-4.8126807
Log P
1.112901
Molar Refractivity
40.0858
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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