Molecule

ID:126014

General Information
Structure
MolImage
Molecular Formula
C₆H₁₄N₂O₃
Molecular Mass
162.18696
Exact Mass
162.10044232
Charge
0
InChI
InChI=1S/C6H14N2O3/c1-3(10)5(8)6(11)4(7)2-9/h2-6,10-11H,7-8H2,1H3/t3-,4+,5-,6-/m1/s1
InChIKey
UOKKJQVOZSYEJM-JGWLITMVSA-N
Canonic Smiles
O=C[C@@H]([C@H]([C@@H]([C@H](O)C)N)O)N
Isomeric Smiles
O=C[C@H](N)[C@@H](O)[C@H](N)[C@H](O)C
Calculated Properties
JChem
LogD (pH = 7.4)
-3.97
LogD (pH = 5.5)
-5.93
Log P
-2.74
Rotatable Bonds
4
H Donor
4
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
8.61
Polar Surface Area
109.57
Polarizability
16.18
Molar Refractivity
39.12
LOG S
0.39
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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