Molecule

ID:86658

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClN₂O₂
Molecular Mass
200.62226
Exact Mass
200.03525522
Charge
0
InChI
InChI=1S/C8H9ClN2O2/c1-2-10-7-4-3-6(9)5-8(7)11(12)13/h3-5,10H,2H2,1H3
InChIKey
PVIUZYZWJNQCIR-UHFFFAOYSA-N
Canonic Smiles
CCNc1ccc(cc1[N+](=O)[O-])Cl
Isomeric Smiles
N(c1c(cc(cc1)Cl)[N+](=O)[O-])CC
Calculated Properties
JChem
Acid pKa
13.744402
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9968607
LogD (pH = 7.4)
2.9968607
Log P
2.9968607
Molar Refractivity
53.1299
Polarizability
18.94235
Polar Surface Area
57.85
Rotatable Bonds
3
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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