Molecule

ID:14857

General Information
Structure
MolImage
Molecular Formula
C₇H₉ClN₂O
Molecular Mass
172.61216
Exact Mass
172.0403406
Charge
0
InChI
InChI=1S/C7H9ClN2O/c1-5-3-6(2)10(9-5)7(11)4-8/h3H,4H2,1-2H3
InChIKey
YVMYJRFNPDUKDA-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(nn1C(=O)CCl)C
Isomeric Smiles
n1(nc(cc1C)C)C(=O)CCl
Calculated Properties
JChem
Acid pKa
15.108544
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.46551105
LogD (pH = 7.4)
0.46551418
Log P
0.4655142
Molar Refractivity
43.5101
Polarizability
16.292032
Polar Surface Area
34.89
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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