Geometry & MOs

Info

ID:	32325
PubChem CID:	6436532
Reduced:	NO8C28H47 (1)
Stoich.:	AB8C28D47 (1)
Weight, g/mol:	456.171893
ΔH_f, kcal/mol:	-386.87
Dipole, Da:	3.56
IP(EA), eV:	-8.79(0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-but-2-enedioic acid;1-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

Drug info:

PubChemData

Smile

CCC1C(/C=C\C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC2C(C(CC(O2)C)N(C)C)O)C)C)(C)O

DOS

IR

Vibrations