Molecule

ID:2882

General Information
Structure
Molecular Formula
C₆H₁₂N₂O₂
Molecular Mass
144.17168
Exact Mass
144.08987763
Charge
0
InChI
InChI=1S/C6H12N2O2/c1-3-2-4(7)8-5(3)6(9)10/h3-5,8H,2,7H2,1H3,(H,9,10)/t3-,4-,5-/m0/s1
InChIKey
ZELPFFKOULVLMW-YUPRTTJUSA-N
Canonic Smiles
N[C@@H]1C[C@@H]([C@H](N1)C(=O)O)C
Isomeric Smiles
C[C@H]1C[C@@H](N)N[C@@H]1C(=O)O
Calculated Properties
JChem
Acid pKa
3.1289687
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-3.5255182
LogD (pH = 7.4)
-2.7790077
Log P
-2.8041673
Molar Refractivity
35.3337
Polarizability
14.650133
Polar Surface Area
75.35
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.88
LOG S
0.13
Solubility (Water)
1.93e+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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