Molecule

ID:45267

General Information
Structure
MolImage
Molecular Formula
C₇H₇ClN₂O
Molecular Mass
170.59628
Exact Mass
170.02469053
Charge
0
InChI
InChI=1S/C7H7ClN2O/c8-6-4-2-1-3-5(6)7(9)10-11/h1-4,11H,(H2,9,10)
InChIKey
QTFXBVGIXZOOAY-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/c1ccccc1Cl)\N
Isomeric Smiles
c1(/C(=N/O)/N)c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
9.115478
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4850448
LogD (pH = 7.4)
1.4861127
Log P
1.4945773
Molar Refractivity
43.885
Polarizability
16.618067
Polar Surface Area
58.61
Rotatable Bonds
1
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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