Geometry & MOs

Info

ID:	431204
PubChem CID:	135171274
Reduced:	SO4N13H49C53 (1)
Stoich.:	AB4C13D49E53 (1)
Weight, g/mol:	109.063997
ΔH_f, kcal/mol:	148.64
Dipole, Da:	6.87
IP(EA), eV:	-9.14(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-amino-2-methanimidoylbut-2-enenitrile

Drug info:

PubChemData

Smile

CC1=CC(=NN=C1N2CCC(CC2)OC3=CC(=CC(=C3)C4CN(CC5=C4SN=C5C6=CN=CC=C6)C(=O)C7=NN=C(C(=C7)C)N8CCC(CC8)OC9=CC=CC(=C9)C#N)C#N)C(=O)NCC1=CC=NC=C1

DOS

IR

Vibrations