Geometry & MOs

Info

ID:	449613
PubChem CID:	135300054
Reduced:	NSO3C23H37 (1)
Stoich.:	ABC3D23E37 (1)
Weight, g/mol:	422.133196
ΔH_f, kcal/mol:	-150.89
Dipole, Da:	4.12
IP(EA), eV:	-8.14(0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(4-chlorophenyl)-7-(2-cyclopentylethynyl)-1-ethanimidoyl-6-methyl-3H-thieno[2,3-e][1,4]diazepin-2-imine

Drug info:

PubChemData

Smile

CCC1=C(C=CC(=C1)C)CC2(CCC3(CC2)OCCO3)CNS(=O)C(C)(C)C

DOS

IR

Vibrations