Molecule

ID:68261

General Information
Structure
Molecular Formula
C₇H₄ClFN₂
Molecular Mass
170.5714632
Exact Mass
170.00470404
Charge
0
InChI
InChI=1S/C7H4ClFN2/c8-7-10-5-3-1-2-4(9)6(5)11-7/h1-3H,(H,10,11)
InChIKey
ZFSLVIPTTSYCLG-UHFFFAOYSA-N
Canonic Smiles
Clc1nc2c([nH]1)cccc2F
Isomeric Smiles
c1([nH]c2c(n1)c(ccc2)F)Cl
Calculated Properties
JChem
Acid pKa
9.244934
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.3160176
LogD (pH = 7.4)
2.3108158
Log P
2.3162203
Molar Refractivity
40.2108
Polarizability
16.277311
Polar Surface Area
28.68
Rotatable Bonds
0
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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