Molecule

ID:4014

General Information
Structure
Molecular Formula
C₂₀H₁₇F₂N₅O₂
Molecular Mass
397.3780864
Exact Mass
397.13503125
Charge
0
InChI
InChI=1S/C20H17F2N5O2/c1-10-15(21)19(28-13-6-2-4-11(8-13)17(23)24)27-20(16(10)22)29-14-7-3-5-12(9-14)18(25)26/h2-9H,1H3,(H3,23,24)(H3,25,26)
InChIKey
ZXIHYCYAQUQHSG-UHFFFAOYSA-N
Canonic Smiles
Fc1c(Oc2cccc(c2)C(=N)N)nc(c(c1C)F)Oc1cccc(c1)C(=N)N
Isomeric Smiles
c1(F)c(c(F)c(nc1Oc1cc(ccc1)C(=N)N)Oc1cccc(c1)C(=N)N)C
Calculated Properties
JChem
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-1.2454355
LogD (pH = 7.4)
-1.195395
Log P
3.584825
Molar Refractivity
125.8287
Polarizability
38.635384
Polar Surface Area
131.09
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.2
LOG S
-5.14
Solubility (Water)
3.15e-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