Molecule

ID:102042

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClN₂O₂
Molecular Mass
198.60638
Exact Mass
198.01960515
Charge
0
InChI
InChI=1S/C8H6N2O2.ClH/c11-8(12)6-2-1-4-10-5-3-9-7(6)10;/h1-5H,(H,11,12);1H
InChIKey
XRQZBGADESKIBB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccn2c1ncc2.Cl
Isomeric Smiles
c1cn2c(c(c1)C(=O)O)ncc2.Cl
Calculated Properties
JChem
Acid pKa
1.9905692
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.9131744
LogD (pH = 7.4)
-1.71765
Log P
-0.8795078
Molar Refractivity
43.1926
Polarizability
15.658537
Polar Surface Area
54.6
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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