Molecule

ID:71953

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClN₃O₂
Molecular Mass
225.63172
Exact Mass
225.03050419
Charge
0
InChI
InChI=1S/C9H7N3O2.ClH/c13-12(14)8-3-1-7(2-4-8)9-10-5-6-11-9;/h1-6H,(H,10,11);1H
InChIKey
BWANNMWFNRUYPK-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)c1ncc[nH]1.Cl
Isomeric Smiles
c1c(ccc(c1)c1[nH]ccn1)[N+](=O)[O-].Cl
Calculated Properties
JChem
Acid pKa
12.550503
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1807809
LogD (pH = 7.4)
1.7939312
Log P
1.8195302
Molar Refractivity
61.4391
Polarizability
19.274534
Polar Surface Area
74.5
Rotatable Bonds
2
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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