Geometry & MOs

Info

ID:	49715
PubChem CID:	11533651
Reduced:	BN4O5C28H33 (1)
Stoich.:	AB4C5D28E33 (1)
Weight, g/mol:	515.03548
ΔH_f, kcal/mol:	-228.58
Dipole, Da:	5.21
IP(EA), eV:	-9.45(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

10-bromo-7-(4-fluorophenyl)-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine

Drug info:

PubChemData

Smile

B([C@H](CC(C)C)NC(=O)[C@H](CNC(=O)C1=CC=C(C=C1)C)NC(=O)C2=CN=CC(=C2)C3=CC=CC=C3)(O)O

DOS

IR

Vibrations