Molecule

ID:64601

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClN₃O₄
Molecular Mass
301.72614
Exact Mass
301.08293369
Charge
0
InChI
InChI=1S/C12H16ClN3O4/c1-12(2,3)20-11(19)15-4-5-16-7(6-15)14-8(9(16)13)10(17)18/h4-6H2,1-3H3,(H,17,18)
InChIKey
DKAJUVQRVUHWJW-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCn2c(C1)nc(c2Cl)C(=O)O)OC(C)(C)C
Isomeric Smiles
c1(nc2n(c1Cl)CCN(C(=O)OC(C)(C)C)C2)C(=O)O
Calculated Properties
JChem
Acid pKa
1.7292488
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2058206
LogD (pH = 7.4)
-2.2798502
Log P
0.59544003
Molar Refractivity
71.2007
Polarizability
27.520973
Polar Surface Area
84.66
Rotatable Bonds
3
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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