Molecule

ID:3191

General Information
Structure
MolImage
Molecular Formula
C₅H₂ClFN₄
Molecular Mass
172.5475832
Exact Mass
171.99520198
Charge
0
InChI
InChI=1S/C5H2ClFN4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)
InChIKey
UNRIYCIDCQDGQE-UHFFFAOYSA-N
Canonic Smiles
Fc1nc(Cl)c2c(n1)nc[nH]2
Isomeric Smiles
Fc1nc(Cl)c2[nH]cnc2n1
Calculated Properties
JChem
Acid pKa
9.068661
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.3287157
LogD (pH = 7.4)
1.3287157
Log P
1.3287157
Molar Refractivity
39.0523
Polarizability
13.743533
Polar Surface Area
51.56
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.38
LOG S
-1.32
Solubility (Water)
8.18e+00 g/l
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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