Molecule

ID:77640

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉Cl₂N₃O₄
Molecular Mass
306.10216
Exact Mass
304.99701114
Charge
0
InChI
InChI=1S/C10H9Cl2N3O4/c1-2-19-10(16)9(12)14-13-7-4-3-6(11)5-8(7)15(17)18/h3-5,13H,2H2,1H3
InChIKey
ALNGIPRGCSMJCK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)/C(=N/Nc1ccc(cc1[N+](=O)[O-])Cl)/Cl
Isomeric Smiles
Clc1ccc(c(c1)[N+](=O)[O-])N/N=C(\Cl)/C(=O)OCC
Calculated Properties
JChem
Acid pKa
6.12113
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.223224
LogD (pH = 7.4)
3.1419551
Log P
4.314507
Molar Refractivity
71.682
Polarizability
26.196213
Polar Surface Area
96.51
Rotatable Bonds
6
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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