Molecule

ID:53723

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClN₂O₂
Molecular Mass
200.62226
Exact Mass
200.03525522
Charge
0
InChI
InChI=1S/C8H9ClN2O2/c1-10-7-3-2-6(5-9)4-8(7)11(12)13/h2-4,10H,5H2,1H3
InChIKey
VYTKQQBCZAWJMA-UHFFFAOYSA-N
Canonic Smiles
CNc1ccc(cc1[N+](=O)[O-])CCl
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)CCl)NC)[O-]
Calculated Properties
JChem
Acid pKa
14.769691
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.62325
LogD (pH = 7.4)
2.6232502
Log P
2.6232502
Molar Refractivity
53.4434
Polarizability
18.901047
Polar Surface Area
57.85
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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