Geometry & MOs

Info

ID:	431240
PubChem CID:	135171311
Reduced:	SO2N6C24H28 (1)
Stoich.:	AB2C6D24E28 (1)
Weight, g/mol:	397.193632
ΔH_f, kcal/mol:	-2.56
Dipole, Da:	12.22
IP(EA), eV:	-8.0(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethanimidoyl 2-[[(5S)-5-[ethyl(1H-indole-2-carbonyl)amino]cyclohexen-1-yl]amino]ethanimidothioate

Drug info:

PubChemData

Smile

CN1CCN(CC1)C2=CC3=C(C=C2)N/C(=C/4\C(=C5C=CSC5=NC4=O)N[C@@H]6CC[C@H](C6)O)/N3

DOS

IR

Vibrations