Molecule

ID:4274

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₀Cl₂F₂N₄O₃
Molecular Mass
497.3220064
Exact Mass
496.08805232
Charge
0
InChI
InChI=1S/C22H20Cl2F2N4O3/c1-14(15-5-4-6-16(23)11-15)28-21(31)12-18-17(24)8-9-20(30(18)33)27-13-22(25,26)19-7-2-3-10-29(19)32/h2-11,14,27H,12-13H2,1H3,(H,28,31)/t14-/m1/s1
InChIKey
ISTCYDGUBPNUDF-CQSZACIVSA-N
Canonic Smiles
O=C(Cc1c(Cl)ccc([n+]1[O-])NCC(c1cccc[n+]1[O-])(F)F)N[C@@H](c1cccc(c1)Cl)C
Isomeric Smiles
c1c([n+](ccc1)[O-])C(CNc1[n+](c(c(cc1)Cl)CC(=O)N[C@@H](c1cc(ccc1)Cl)C)[O-])(F)F
Calculated Properties
JChem
Acid pKa
12.33335
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.4511535
LogD (pH = 7.4)
3.45115
Log P
3.4511545
Molar Refractivity
124.1789
Polarizability
45.41128
Polar Surface Area
92.05
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.3
LOG S
-6.18
Solubility (Water)
3.30e-04 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