Molecule

ID:84535

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClN₂O₂
Molecular Mass
210.61708
Exact Mass
210.01960515
Charge
0
InChI
InChI=1S/C9H7ClN2O2/c1-2-5-14-9(13)12-7-3-4-8(10)11-6-7/h1,3-4,6H,5H2,(H,12,13)
InChIKey
BTXBLLYCHJKCDA-UHFFFAOYSA-N
Canonic Smiles
C#CCOC(=O)Nc1ccc(nc1)Cl
Isomeric Smiles
n1cc(ccc1Cl)NC(=O)OCC#C
Calculated Properties
JChem
Acid pKa
12.365076
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6648777
LogD (pH = 7.4)
1.6648753
Log P
1.6648798
Molar Refractivity
53.834
Polarizability
19.598034
Polar Surface Area
51.22
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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