Molecule

ID:72113

General Information
Structure
MolImage
Molecular Formula
C₇H₉ClN₂O₂
Molecular Mass
188.61156
Exact Mass
188.03525522
Charge
0
InChI
InChI=1S/C7H9ClN2O2/c1-4-3-6(10-12-4)9-7(11)5(2)8/h3,5H,1-2H3,(H,9,10,11)
InChIKey
AMPCKEHGPBNMAD-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)C)Nc1noc(c1)C
Isomeric Smiles
c1(noc(c1)C)NC(=O)C(Cl)C
Calculated Properties
JChem
Acid pKa
11.012861
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.475627
LogD (pH = 7.4)
1.4755279
Log P
1.4756285
Molar Refractivity
47.0733
Polarizability
16.776976
Polar Surface Area
55.13
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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