Molecule

ID:60432

General Information
Structure
Molecular Formula
C₈H₁₁N₃O₄
Molecular Mass
213.19064
Exact Mass
213.07495585
Charge
0
InChI
InChI=1S/C8H11N3O4/c1-5-9-11(4-8(14)15)6(2)10(5)3-7(12)13/h3-4H2,1-2H3,(H-,12,13,14,15)
InChIKey
YVNHSBGUKWKREJ-UHFFFAOYSA-N
Canonic Smiles
[O-]C(=O)Cn1nc([n+](c1C)CC(=O)O)C
Isomeric Smiles
[n+]1(c(n(nc1C)CC(=O)[O-])C)CC(=O)O
Calculated Properties
JChem
Acid pKa
1.337945
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-8.259779
LogD (pH = 7.4)
-9.306661
Log P
-5.6080656
Molar Refractivity
81.1069
Polarizability
18.554758
Polar Surface Area
99.13
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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