Molecule

ID:56819

General Information
Structure
MolImage
Molecular Formula
C₆H₆ClN₃O₃
Molecular Mass
203.58314
Exact Mass
203.00976875
Charge
0
InChI
InChI=1S/C6H6ClN3O3/c1-2-9-5(6(7)11)4(3-8-9)10(12)13/h3H,2H2,1H3
InChIKey
SEGMBFUPXYZVNI-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cnn(c1C(=O)Cl)CC
Isomeric Smiles
c1(c(n(nc1)CC)C(=O)Cl)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.8088116
LogD (pH = 7.4)
0.80881166
Log P
0.80881166
Molar Refractivity
58.0269
Polarizability
16.668316
Polar Surface Area
80.71
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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