Geometry & MOs

Info

ID:	449611
PubChem CID:	135300045
Reduced:	NSF3O3C23H32 (1)
Stoich.:	ABC3D3E23F32 (1)
Weight, g/mol:	503.129507
ΔH_f, kcal/mol:	-243.66
Dipole, Da:	6.69
IP(EA), eV:	-8.5(0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3S)-7-[2-(6-aminopyridin-3-yl)ethynyl]-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetamide

Drug info:

PubChemData

Smile

CC(C)(C)S(=O)N1C2C1C3(CCC(CC3)OC)CC4=C2C=C(C=C4)OCCC(F)(F)F

DOS

IR

Vibrations