Molecule

ID:84015

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₃
Molecular Mass
184.19248
Exact Mass
184.08479225
Charge
0
InChI
InChI=1S/C8H12N2O3/c1-4-13-8-5(9-10(2)3)6(11)7(8)12/h9H,4H2,1-3H3
InChIKey
HYJWXTVSRMZZFV-UHFFFAOYSA-N
Canonic Smiles
CCOC1=C(C(=O)C1=O)NN(C)C
Isomeric Smiles
N(C1=C(OCC)C(=O)C1=O)N(C)C
Calculated Properties
JChem
Acid pKa
19.415916
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.42247522
LogD (pH = 7.4)
-0.4224697
Log P
-0.42246962
Molar Refractivity
59.5387
Polarizability
17.962305
Polar Surface Area
58.64
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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