Molecule

ID:88345

General Information
Structure
MolImage
Molecular Formula
C₇H₇ClN₂O₂
Molecular Mass
186.59568
Exact Mass
186.01960515
Charge
0
InChI
InChI=1S/C7H7ClN2O2/c1-12-5-3-2-4(8)6(10-5)7(9)11/h2-3H,1H3,(H2,9,11)
InChIKey
BRLSOLNPLPYREH-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(n1)C(=O)N)Cl
Isomeric Smiles
n1c(c(ccc1OC)Cl)C(=O)N
Calculated Properties
JChem
Acid pKa
12.64745
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.032895
LogD (pH = 7.4)
1.0328971
Log P
1.032895
Molar Refractivity
44.189
Polarizability
16.804243
Polar Surface Area
65.21
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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