Molecule

ID:136198

General Information
Structure
MolImage
Molecular Formula
C₄H₄O₅
Molecular Mass
133.06421484
Exact Mass
133.00922807
Charge
0
InChI
InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/i4+1
InChIKey
KHPXUQMNIQBQEV-AZXPZELESA-N
Canonic Smiles
OC(=O)CC(=O)[13C](=O)O
Isomeric Smiles
C(C(=O)[13C](=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.4098313
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-4.923712
LogD (pH = 7.4)
-6.9175906
Log P
-0.041897602
Molar Refractivity
24.3338
Polarizability
9.61056
Polar Surface Area
91.67
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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