Geometry & MOs

Info

ID:	430323
PubChem CID:	135170387
Reduced:	O4C23H28 (1)
Stoich.:	A4B23C28 (1)
Weight, g/mol:	396.093249
ΔH_f, kcal/mol:	-141.54
Dipole, Da:	5.55
IP(EA), eV:	-9.52(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C(CC(C1=O)O)(C)C)/C=C/C(=C/CC(=O)OCC2=CC=CC=C2)/C

DOS

IR

Vibrations