Molecule

ID:65780

General Information
Structure
Molecular Formula
C₉H₁₁N₃O₄
Molecular Mass
225.20134
Exact Mass
225.07495585
Charge
0
InChI
InChI=1S/C9H11N3O4/c1-6(13)16-8-2-7(3-8)11-4-9(10-5-11)12(14)15/h4-5,7-8H,2-3H2,1H3/t7-,8-
InChIKey
YCDQAVAXJSNPIC-ZKCHVHJHSA-N
Canonic Smiles
CC(=O)O[C@@H]1C[C@H](C1)n1cnc(c1)[N+](=O)[O-]
Isomeric Smiles
c1nc(cn1[C@@H]1C[C@H](C1)OC(=O)C)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.43184516
LogD (pH = 7.4)
0.43184564
Log P
0.43184566
Molar Refractivity
54.0937
Polarizability
20.286907
Polar Surface Area
89.94
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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