Molecule

ID:123599

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClN₂O
Molecular Mass
184.62286
Exact Mass
184.0403406
Charge
0
InChI
InChI=1S/C8H9ClN2O/c1-11-8(12)6-3-2-5(10)4-7(6)9/h2-4H,10H2,1H3,(H,11,12)
InChIKey
JXNJWSIYNDYGMK-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)c1ccc(cc1Cl)N
Isomeric Smiles
c1(c(cc(cc1)N)Cl)C(=O)NC
Calculated Properties
JChem
Acid pKa
14.240526
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.8220026
LogD (pH = 7.4)
0.8226723
Log P
0.8226809
Molar Refractivity
49.5383
Polarizability
18.061514
Polar Surface Area
55.12
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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