Molecule

ID:132313

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆N₂O₃
Molecular Mass
188.22424
Exact Mass
188.11609238
Charge
0
InChI
InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
InChIKey
DKEXFJVMVGETOO-LURJTMIESA-N
Canonic Smiles
NCC(=O)N[C@H](C(=O)O)CC(C)C
Isomeric Smiles
CC(C)C[C@@H](C(=O)O)NC(=O)CN
Calculated Properties
JChem
LogD (pH = 7.4)
-2.76
LogD (pH = 5.5)
-2.70
Log P
-2.69
Rotatable Bonds
5
H Donor
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.89
Polar Surface Area
92.42
Polarizability
19.61
Molar Refractivity
46.97
LOG S
-1.55
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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