Geometry & MOs

Info

ID:	165261
PubChem CID:	74523353
Reduced:	FS2O3N5H18C21 (1)
Stoich.:	AB2C3D5E18F21 (1)
Weight, g/mol:	445.136174
ΔH_f, kcal/mol:	-58.7
Dipole, Da:	4.5
IP(EA), eV:	-9.21(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3-[4-(trifluoromethyl)phenyl]prop-2-enoate

Drug info:

PubChemData

Smile

C1CC1N2C(C(C(=O)NC2=O)C(=O)CSC3=NC=NC4=C3C(=CS4)C5=CC=C(C=C5)F)N

DOS

IR

Vibrations