Molecule

ID:58974

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClN₂O₂
Molecular Mass
198.60638
Exact Mass
198.01960515
Charge
0
InChI
InChI=1S/C8H7ClN2O2/c9-6-3-1-2-4-7(6)11-8(12)5-10-13/h1-5,13H,(H,11,12)/b10-5+
InChIKey
VFTUFVGOXLZZPW-BJMVGYQFSA-N
Canonic Smiles
O/N=C/C(=O)Nc1ccccc1Cl
Isomeric Smiles
C(=O)(Nc1c(Cl)cccc1)/C=N/O
Calculated Properties
JChem
Acid pKa
5.274541
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4889741
LogD (pH = 7.4)
-0.021114148
Log P
1.9141513
Molar Refractivity
50.4038
Polarizability
18.579084
Polar Surface Area
61.69
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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