Molecule

ID:33909

General Information
Structure
Molecular Formula
C₁₂H₁₇N₃O₃
Molecular Mass
251.28168
Exact Mass
251.12699142
Charge
0
InChI
InChI=1S/C12H17N3O3/c1-17-10-4-7-3-9(12(16)15-13)14-6-8(7)5-11(10)18-2/h4-5,9,14H,3,6,13H2,1-2H3,(H,15,16)
InChIKey
LOEGUZIBGCGRES-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C1NCc2c(C1)cc(c(c2)OC)OC
Isomeric Smiles
C(=O)(C1NCc2c(C1)cc(c(c2)OC)OC)NN
Calculated Properties
JChem
Acid pKa
12.1798525
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.211521
LogD (pH = 7.4)
-0.5571986
Log P
-0.15733808
Molar Refractivity
67.6782
Polarizability
26.177008
Polar Surface Area
85.61
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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