Molecule

ID:2792

General Information
Structure
MolImage
Molecular Formula
C₄H₆NO₄-
Molecular Mass
132.09474
Exact Mass
132.02968268
Charge
-1
InChI
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m1/s1
InChIKey
CKLJMWTZIZZHCS-UWTATZPHSA-M
Canonic Smiles
OC(=O)C[C@H](C(=O)[O-])N
Isomeric Smiles
N[C@H](CC(=O)O)C(=O)[O-]
Calculated Properties
JChem
Acid pKa
1.7025436
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-4.018386
LogD (pH = 7.4)
-5.749634
Log P
-3.5037527
Molar Refractivity
37.3698
Polarizability
10.777578
Polar Surface Area
103.45
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-3.23
LOG S
0.39
Solubility (Water)
3.72e+02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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