Molecule

ID:104644

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂N₂O₃
Molecular Mass
160.17108
Exact Mass
160.08479225
Charge
0
InChI
InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)
InChIKey
NOQGZXFMHARMLW-UHFFFAOYSA-N
Canonic Smiles
CN(NC(=O)CCC(=O)O)C
Isomeric Smiles
CN(C)NC(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.4990597
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.3844976
LogD (pH = 7.4)
-4.1518617
Log P
-1.3361311
Molar Refractivity
38.4526
Polarizability
15.039643
Polar Surface Area
69.64
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation