Molecule

ID:64956

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃O₄
Molecular Mass
279.29178
Exact Mass
279.12190604
Charge
0
InChI
InChI=1S/C13H17N3O4/c1-13(2,3)20-12(19)16-7-9-8(14-4-5-15-9)6-10(16)11(17)18/h4-5,10H,6-7H2,1-3H3,(H,17,18)
InChIKey
LIXAAVSIXNGDTL-UHFFFAOYSA-N
Canonic Smiles
O=C(N1Cc2nccnc2CC1C(=O)O)OC(C)(C)C
Isomeric Smiles
c1cnc2c(n1)CC(N(C2)C(=O)OC(C)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2549276
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.0053635
LogD (pH = 7.4)
-3.214778
Log P
0.22056626
Molar Refractivity
68.0268
Polarizability
26.903028
Polar Surface Area
92.62
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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