Molecule

ID:71982

General Information
Structure
Molecular Formula
C₇H₇ClFN₃
Molecular Mass
187.6019832
Exact Mass
187.03125314
Charge
0
InChI
InChI=1S/C7H7ClFN3/c8-7-10-3-5(9)6(12-7)11-4-1-2-4/h3-4H,1-2H2,(H,10,11,12)
InChIKey
QEMIWJUDZORNEP-UHFFFAOYSA-N
Canonic Smiles
Fc1cnc(nc1NC1CC1)Cl
Isomeric Smiles
c1nc(nc(c1F)NC1CC1)Cl
Calculated Properties
JChem
Acid pKa
15.575532
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6337754
LogD (pH = 7.4)
1.6337878
Log P
1.633788
Molar Refractivity
46.1558
Polarizability
16.288174
Polar Surface Area
37.81
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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