Molecule

ID:52656

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClFN₃
Molecular Mass
197.5968032
Exact Mass
197.01560308
Charge
0
InChI
InChI=1S/C8H5ClFN3/c9-8-12-6-2-1-4(10)3-5(6)7(11)13-8/h1-3H,(H2,11,12,13)
InChIKey
IOIRCNIDSMQRAL-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc2c(c1)c(N)nc(n2)Cl
Isomeric Smiles
c1(ccc2c(c1)c(nc(n2)Cl)N)F
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2418098
LogD (pH = 7.4)
2.2418458
Log P
2.2418463
Molar Refractivity
49.5294
Polarizability
18.864393
Polar Surface Area
51.8
Rotatable Bonds
0
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
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References
Bioactivity
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