Molecule

ID:43467

General Information
Structure
MolImage
Molecular Formula
C₇H₈ClN₃O₃
Molecular Mass
217.60972
Exact Mass
217.02541881
Charge
0
InChI
InChI=1S/C7H8ClN3O3/c8-6-3-5(11(13)14)4-10-7(6)9-1-2-12/h3-4,12H,1-2H2,(H,9,10)
InChIKey
HUUGGYPTLGOYRG-UHFFFAOYSA-N
Canonic Smiles
OCCNc1ncc(cc1Cl)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(nc1)NCCO)Cl)[O-]
Calculated Properties
JChem
Acid pKa
15.4486685
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.6767303
LogD (pH = 7.4)
0.6767358
Log P
0.6767359
Molar Refractivity
52.8302
Polarizability
18.839926
Polar Surface Area
90.97
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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