Molecule

ID:90061

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₄
Molecular Mass
184.14942
Exact Mass
184.04840675
Charge
0
InChI
InChI=1S/C7H8N2O4/c1-12-6-4-3-5(9(10)11)7(8-6)13-2/h3-4H,1-2H3
InChIKey
HZVWNFPJKCNELX-UHFFFAOYSA-N
Canonic Smiles
COc1nc(OC)ccc1[N+](=O)[O-]
Isomeric Smiles
n1c(c(ccc1OC)[N+](=O)[O-])OC
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.5691301
LogD (pH = 7.4)
1.5691301
Log P
1.5691301
Molar Refractivity
44.7792
Polarizability
16.487719
Polar Surface Area
77.17
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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