Geometry & MOs

Info

ID:	430314
PubChem CID:	135170378
Reduced:	SO3N4H26C31 (1)
Stoich.:	AB3C4D26E31 (1)
Weight, g/mol:	518.239185
ΔH_f, kcal/mol:	153.33
Dipole, Da:	9.81
IP(EA), eV:	-8.24(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3,3-dimethylhept-6-ynyl)-12-methylidene-11-(3-methylphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepine-3-carboxamide

Drug info:

PubChemData

Smile

C#CCCC1(N=N1)CCNC(=O)C2=CCC=C3C(=C2)C4=C(C3=O)C(SC5=CC=CC=C5N4)C6=CC(=CC=C6)O

DOS

IR

Vibrations