Molecule

ID:84635

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈ClN₃O₃
Molecular Mass
253.64182
Exact Mass
253.02541881
Charge
0
InChI
InChI=1S/C10H8ClN3O3/c1-6-4-7(2-3-8(6)14(15)16)10-13-12-9(5-11)17-10/h2-4H,5H2,1H3
InChIKey
CTSDFOQGUVRPGN-UHFFFAOYSA-N
Canonic Smiles
ClCc1nnc(o1)c1ccc(c(c1)C)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(cc(cc1)c1nnc(o1)CCl)C)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.0932698
LogD (pH = 7.4)
2.0932698
Log P
2.0932698
Molar Refractivity
73.645
Polarizability
23.135468
Polar Surface Area
84.74
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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