Molecule

ID:86611

General Information
Structure
MolImage
Molecular Formula
C₇H₇ClN₂O
Molecular Mass
170.59628
Exact Mass
170.02469053
Charge
0
InChI
InChI=1S/C7H7ClN2O/c1-4-2-3-5(7(9)11)6(8)10-4/h2-3H,1H3,(H2,9,11)
InChIKey
QFRWKKWOCPTEKS-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(n1)Cl)C(=O)N
Isomeric Smiles
n1c(ccc(c1Cl)C(=O)N)C
Calculated Properties
JChem
Acid pKa
12.4690695
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.56179804
LogD (pH = 7.4)
0.56180894
Log P
0.5618057
Molar Refractivity
43.4371
Polarizability
16.037523
Polar Surface Area
55.98
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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