Geometry & MOs

Info

ID:	179053
PubChem CID:	76427818
Reduced:	ClSO3N7C16H18 (1)
Stoich.:	ABC3D7E16F18 (1)
Weight, g/mol:	465.134987
ΔH_f, kcal/mol:	67.87
Dipole, Da:	7.55
IP(EA), eV:	-9.94(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-tert-butyl-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-4-nitroimino-1,3,5-triazinan-1-yl]benzamide

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C(=O)NN2CN(C(=N[N+](=O)[O-])N(C2)CC3=CN=C(S3)Cl)C

DOS

IR

Vibrations