Molecule

ID:2044

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂N₂O₃
Molecular Mass
160.17108
Exact Mass
160.08479225
Charge
0
InChI
InChI=1S/C6H12N2O3/c1-3-2-4(8-11)7-5(3)6(9)10/h3-5,7-8,11H,2H2,1H3,(H,9,10)/t3-,4+,5-/m0/s1
InChIKey
PEFGUPQPFCDBPY-LMVFSUKVSA-N
Canonic Smiles
ON[C@@H]1C[C@@H]([C@H](N1)C(=O)O)C
Isomeric Smiles
C[C@H]1C[C@@H](NO)N[C@@H]1C(=O)O
Calculated Properties
JChem
Acid pKa
3.096972
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-2.7166932
LogD (pH = 7.4)
-3.0141916
Log P
-2.7159042
Molar Refractivity
47.5911
Polarizability
15.325354
Polar Surface Area
81.59
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-3.06
LOG S
-0.72
Solubility (Water)
3.04e+01 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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