Molecule

ID:5473

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₄F₂N₂O₂
Molecular Mass
364.3448664
Exact Mass
364.10233414
Charge
0
InChI
InChI=1S/C21H14F2N2O2/c1-27-16-4-2-3-12(9-16)20(26)18-11-25-21-19(18)17(5-6-24-21)13-7-14(22)10-15(23)8-13/h2-11,26H,1H3/b20-18-
InChIKey
HQMUBYFTZASKLP-ZZEZOPTASA-N
Canonic Smiles
COc1cccc(c1)/C(=C/1\C=Nc2c1c(ccn2)c1cc(F)cc(c1)F)/O
Isomeric Smiles
c12c(c3cc(F)cc(F)c3)ccnc1N=C/C/2=C(\c1cccc(OC)c1)/O
Calculated Properties
JChem
Acid pKa
7.8096013
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.230135
LogD (pH = 7.4)
4.089689
Log P
4.232267
Molar Refractivity
101.3553
Polarizability
37.814453
Polar Surface Area
54.71
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.06
LOG S
-4.91
Solubility (Water)
4.52e-03 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