Molecule

ID:43736

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClN₃O₄
Molecular Mass
285.68368
Exact Mass
285.05163356
Charge
0
InChI
InChI=1S/C11H12ClN3O4/c1-3-19-11(16)10(12)14-13-8-5-4-7(2)6-9(8)15(17)18/h4-6,13H,3H2,1-2H3/b14-10+
InChIKey
VTYRGKOCSXKHPS-GXDHUFHOSA-N
Canonic Smiles
CCOC(=O)/C(=N\Nc1ccc(cc1[N+](=O)[O-])C)/Cl
Isomeric Smiles
C(=N\Nc1c(cc(cc1)C)[N+](=O)[O-])(\C(=O)OCC)/Cl
Calculated Properties
JChem
Acid pKa
6.7898784
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.2025604
LogD (pH = 7.4)
3.5494099
Log P
4.2238836
Molar Refractivity
71.9184
Polarizability
25.97632
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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