Molecule

ID:131378

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀O₄
Molecular Mass
158.1519
Exact Mass
158.0579088
Charge
0
InChI
InChI=1S/C7H10O4/c8-6(9)4-2-1-3-5(4)7(10)11/h4-5H,1-3H2,(H,8,9)(H,10,11)/t4-,5-/m1/s1
InChIKey
ASJCSAKCMTWGAH-RFZPGFLSSA-N
Canonic Smiles
OC(=O)[C@@H]1CCC[C@H]1C(=O)O
Isomeric Smiles
C1C[C@H]([C@@H](C1)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.768248
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.2246659
LogD (pH = 7.4)
-4.174739
Log P
0.66833234
Molar Refractivity
35.4848
Polarizability
14.084343
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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