Geometry & MOs

Info

ID:	137651
PubChem CID:	52240590
Reduced:	OSN3C18H24 (1)
Stoich.:	ABC3D18E24 (1)
Weight, g/mol:	462.183795
ΔH_f, kcal/mol:	14.45
Dipole, Da:	1.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.992262
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[5-[(2S,4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C(=O)NCC2=CC=CC=C2C[NH+]3CCCCC3

DOS

IR

Vibrations