Molecule

ID:55271

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClN₃O₃
Molecular Mass
233.65218
Exact Mass
233.05671894
Charge
0
InChI
InChI=1S/C8H11N3O3.ClH/c12-6-2-5-10-8-7(11(13)14)3-1-4-9-8;/h1,3-4,12H,2,5-6H2,(H,9,10);1H
InChIKey
JZKJKRSJOQDARC-UHFFFAOYSA-N
Canonic Smiles
OCCCNc1ncccc1[N+](=O)[O-].Cl
Isomeric Smiles
[N+](=O)(c1c(nccc1)NCCCO)[O-].Cl
Calculated Properties
JChem
Acid pKa
15.549842
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.7817945
LogD (pH = 7.4)
0.78264016
Log P
0.78265095
Molar Refractivity
52.8908
Polarizability
18.671522
Polar Surface Area
90.97
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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