Geometry & MOs

Info

ID:	31867
PubChem CID:	3721700
Reduced:	Cl2O2N3C20H23 (1)
Stoich.:	A2B2C3D20E23 (1)
Weight, g/mol:	580.02768
ΔH_f, kcal/mol:	-66.57
Dipole, Da:	2.26
IP(EA), eV:	-9.25(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(4-bromoanilino)-6-[(3-nitrophenyl)carbamothioylamino]-1,3,5-triazin-2-yl]oxy]benzamide

Drug info:

PubChemData

Smile

C1C2CC3CC1CC(C2)(C3)N4C(N(NC4=O)C(=O)C5=CC=CC=C5)C(Cl)Cl

DOS

IR

Vibrations