Molecule

ID:60548

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClN₂O
Molecular Mass
184.62286
Exact Mass
184.0403406
Charge
0
InChI
InChI=1S/C8H9ClN2O/c9-5-4-8(12)11-7-3-1-2-6-10-7/h1-3,6H,4-5H2,(H,10,11,12)
InChIKey
FDYLLPDWPNJJFT-UHFFFAOYSA-N
Canonic Smiles
ClCCC(=O)Nc1ccccn1
Isomeric Smiles
N(C(=O)CCCl)c1ncccc1
Calculated Properties
JChem
Acid pKa
12.083705
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3476827
LogD (pH = 7.4)
1.3619041
Log P
1.3620979
Molar Refractivity
48.5302
Polarizability
18.01056
Polar Surface Area
41.99
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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