Molecule

ID:55269

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClN₃O₃
Molecular Mass
233.65218
Exact Mass
233.05671894
Charge
0
InChI
InChI=1S/C8H11N3O3.ClH/c12-5-1-4-9-8-3-2-7(6-10-8)11(13)14;/h2-3,6,12H,1,4-5H2,(H,9,10);1H
InChIKey
VGMDPJGUJBQVDU-UHFFFAOYSA-N
Canonic Smiles
OCCCNc1ccc(cn1)[N+](=O)[O-].Cl
Isomeric Smiles
[N+](=O)(c1cnc(NCCCO)cc1)[O-].Cl
Calculated Properties
JChem
Acid pKa
15.932981
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.13234395
LogD (pH = 7.4)
0.1326471
Log P
0.13265096
Molar Refractivity
52.8908
Polarizability
18.669132
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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