Molecule

ID:131388

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClN₃O₅
Molecular Mass
289.67238
Exact Mass
289.04654818
Charge
0
InChI
InChI=1S/C10H11N3O5.ClH/c1-2-3-11-10(14)7-4-8(12(15)16)6-9(5-7)13(17)18;/h4-6H,2-3H2,1H3,(H,11,14);1H
InChIKey
HVOKZJCNBLTMRL-UHFFFAOYSA-N
Canonic Smiles
CCCNC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-].Cl
Isomeric Smiles
CCCNC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-].Cl
Calculated Properties
JChem
Acid pKa
12.836589
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.8068607
LogD (pH = 7.4)
1.8068595
Log P
1.8068609
Molar Refractivity
63.9551
Polarizability
22.611843
Polar Surface Area
120.74
Rotatable Bonds
5
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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