Molecule

ID:135181

General Information
Structure
MolImage
Molecular Formula
C₄H₇NO₄
Molecular Mass
134.09533484
Exact Mass
134.04086255
Charge
0
InChI
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/i2+1
InChIKey
CKLJMWTZIZZHCS-VQEHIDDOSA-N
Canonic Smiles
OC(=O)C[13CH](C(=O)O)N
Isomeric Smiles
C([13CH](C(=O)O)N)C(=O)O
Calculated Properties
JChem
Acid pKa
1.7025436
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-4.018386
LogD (pH = 7.4)
-5.749634
Log P
-3.5037527
Molar Refractivity
26.5327
Polarizability
10.896484
Polar Surface Area
100.62
Rotatable Bonds
3
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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