Molecule

ID:6270

General Information
Structure
MolImage
Molecular Formula
C₉H₇FN₆
Molecular Mass
218.1904832
Exact Mass
218.07162247
Charge
0
InChI
InChI=1S/C9H7FN6/c10-5-1-3-6(4-2-5)13-14-7-8(11)15-16-9(7)12/h1-4,11H,12H2/b11-8?,14-13+
InChIKey
HALOLQDLOLYIOW-CNLUSAEGSA-N
Canonic Smiles
Fc1ccc(cc1)/N=N/C1=C(N)N=NC1=N
Isomeric Smiles
Fc1ccc(cc1)/N=N/C1=C(N)N=NC1=N
Calculated Properties
JChem
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.2818854
LogD (pH = 7.4)
1.2819064
Log P
1.2819067
Molar Refractivity
77.7424
Polarizability
19.88033
Polar Surface Area
99.31
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.21
LOG S
-4.1
Solubility (Water)
1.74e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation