Molecule

ID:27295

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClN₂O
Molecular Mass
184.62286
Exact Mass
184.0403406
Charge
0
InChI
InChI=1S/C8H9ClN2O/c9-7-4-2-1-3-6(7)5-8(12)11-10/h1-4H,5,10H2,(H,11,12)
InChIKey
WSKCRBSHOIAZBQ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)Cc1ccccc1Cl
Isomeric Smiles
C(=O)(Cc1c(Cl)cccc1)NN
Calculated Properties
JChem
Acid pKa
11.707491
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.1098454
LogD (pH = 7.4)
1.1115487
Log P
1.1116204
Molar Refractivity
48.4767
Polarizability
18.52826
Polar Surface Area
55.12
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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