Molecule

ID:1625

General Information
Structure
MolImage
Molecular Formula
C₇H₁₄N₂O₃
Molecular Mass
174.19766
Exact Mass
174.10044232
Charge
0
InChI
InChI=1S/C7H14N2O3/c1-4-3-5(9(2)12)8-6(4)7(10)11/h4-6,8,12H,3H2,1-2H3,(H,10,11)/t4-,5+,6-/m0/s1
InChIKey
PGYJBAGGGAUHGV-JKUQZMGJSA-N
Canonic Smiles
CN([C@@H]1C[C@@H]([C@H](N1)C(=O)O)C)O
Isomeric Smiles
C[C@H]1C[C@H](N[C@@H]1C(=O)O)N(C)O
Calculated Properties
JChem
Acid pKa
3.1056693
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.7759283
LogD (pH = 7.4)
-3.025654
Log P
-2.7759805
Molar Refractivity
41.8729
Polarizability
17.147467
Polar Surface Area
72.8
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.49
LOG S
-0.01
Solubility (Water)
1.70e+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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