Molecule

ID:23862

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₂O
Molecular Mass
180.5911
Exact Mass
180.00904047
Charge
0
InChI
InChI=1S/C8H5ClN2O/c9-7-5(4-12)3-11-8-6(7)1-2-10-8/h1-4H,(H,10,11)
InChIKey
SVRMXFJXIGCKII-UHFFFAOYSA-N
Canonic Smiles
Clc1c(C=O)cnc2c1cc[nH]2
Isomeric Smiles
c1(cnc2c(c1Cl)cc[nH]2)C=O
Calculated Properties
JChem
Acid pKa
13.751527
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5381415
LogD (pH = 7.4)
1.5383418
Log P
1.5383445
Molar Refractivity
46.329
Polarizability
17.784481
Polar Surface Area
45.75
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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