Geometry & MOs

Info

ID:	430147
PubChem CID:	135170210
Reduced:	ON3C7H7 (1)
Stoich.:	AB3C7D7 (1)
Weight, g/mol:	381.08235
ΔH_f, kcal/mol:	40.11
Dipole, Da:	1.48
IP(EA), eV:	-9.13(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-ethynyl-11-(3-hydroxyphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)O)N=[N+]=[N-]

DOS

IR

Vibrations