Molecule

ID:134790

General Information
Structure
MolImage
Molecular Formula
C₄H₇NO₄
Molecular Mass
135.08798968
Exact Mass
135.04421739
Charge
0
InChI
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/i3+1,4+1
InChIKey
CKLJMWTZIZZHCS-CQDYUVAPSA-N
Canonic Smiles
O[13C](=O)CC([13C](=O)O)N
Isomeric Smiles
C(C([13C](=O)O)N)[13C](=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-5.75
LogD (pH = 5.5)
-4.02
Log P
-3.50
Rotatable Bonds
3
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
1.70
Polar Surface Area
100.62
Polarizability
11.41
Molar Refractivity
26.53
LOG S
0.37
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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