Molecule

ID:85441

General Information
Structure
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Molecular Formula
C₄H₅NO₃
Molecular Mass
115.0874
Exact Mass
115.02694303
Charge
0
InChI
InChI=1S/C4H5NO3/c6-3-1-2-4(7)5(3)8/h8H,1-2H2
InChIKey
NQTADLQHYWFPDB-UHFFFAOYSA-N
Canonic Smiles
ON1C(=O)CCC1=O
Isomeric Smiles
N1(C(=O)CCC1=O)O
Calculated Properties
JChem
Acid pKa
7.1906595
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.0053807
LogD (pH = 7.4)
-1.4119005
Log P
-0.99665326
Molar Refractivity
24.046
Polarizability
9.46607
Polar Surface Area
57.61
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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