Molecule

ID:58888

General Information
Structure
MolImage
Molecular Formula
C₇H₇ClN₂O₂
Molecular Mass
186.59568
Exact Mass
186.01960515
Charge
0
InChI
InChI=1S/C7H7ClN2O2/c1-12-5-2-6(8)10-3-4(5)7(9)11/h2-3H,1H3,(H2,9,11)
InChIKey
NUSQHCKRZHXZCI-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Cl)ncc1C(=O)N
Isomeric Smiles
c1(c(cc(nc1)Cl)OC)C(=O)N
Calculated Properties
JChem
Acid pKa
12.506087
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.27273172
LogD (pH = 7.4)
0.2727669
Log P
0.27276427
Molar Refractivity
45.3088
Polarizability
16.83586
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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