Geometry & MOs

Info

ID:	317955
PubChem CID:	126647982
Reduced:	NO6C33H51 (1)
Stoich.:	AB6C33D51 (1)
Weight, g/mol:	452.137908
ΔH_f, kcal/mol:	-299.08
Dipole, Da:	3.76
IP(EA), eV:	-7.98(-0.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-cyanophenyl)-3-[2-[[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]ethyl]urea

Drug info:

PubChemData

Smile

CC1=C(C2=C(CCC(O2)(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C(=O)NC(CO)(CO)CO)C(=C1O)C)C

DOS

IR

Vibrations