Molecule

ID:42866

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃O₄
Molecular Mass
211.17476
Exact Mass
211.05930578
Charge
0
InChI
InChI=1S/C8H9N3O4/c9-10-8(13)4-5-1-2-7(12)6(3-5)11(14)15/h1-3,12H,4,9H2,(H,10,13)
InChIKey
CKZMTJQJOQRMOX-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)Cc1ccc(c(c1)[N+](=O)[O-])O
Isomeric Smiles
c1(c(ccc(c1)CC(=O)NN)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
6.3873415
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.089820325
LogD (pH = 7.4)
-0.8691966
Log P
0.14399466
Molar Refractivity
52.9775
Polarizability
19.248
Polar Surface Area
121.17
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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