Molecule

ID:42496

General Information
Structure
Molecular Formula
C₉H₇ClN₂O₃
Molecular Mass
226.61648
Exact Mass
226.01451977
Charge
0
InChI
InChI=1S/C9H7ClN2O3/c1-2-9-11-6-3-5(10)7(12(13)14)4-8(6)15-9/h3-4H,2H2,1H3
InChIKey
XWNQCLWNVOJDPS-UHFFFAOYSA-N
Canonic Smiles
CCc1nc2c(o1)cc(c(c2)Cl)[N+](=O)[O-]
Isomeric Smiles
c1(c(cc2c(c1)nc(o2)CC)[N+](=O)[O-])Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6874921
LogD (pH = 7.4)
2.6874948
Log P
2.6874948
Molar Refractivity
53.9202
Polarizability
21.271992
Polar Surface Area
71.85
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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