Molecule

ID:71396

General Information
Structure
MolImage
Molecular Formula
C₅H₇NO₃
Molecular Mass
129.11398
Exact Mass
129.04259309
Charge
0
InChI
InChI=1S/C5H7NO3/c6-3(7)5(1-2-5)4(8)9/h1-2H2,(H2,6,7)(H,8,9)
InChIKey
SDHXFKBMHSJXHA-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C1(CC1)C(=O)O
Isomeric Smiles
C1(CC1)(C(=O)N)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6622107
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.3380942
LogD (pH = 7.4)
-3.82309
Log P
-0.5027852
Molar Refractivity
28.0833
Polarizability
11.10192
Polar Surface Area
80.39
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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