Geometry & MOs

Info

ID:	6087
PubChem CID:	14438
Reduced:	ClNSO4C23H26 (1)
Stoich.:	ABCD4E23F26 (1)
Weight, g/mol:	447.127107
ΔH_f, kcal/mol:	-152.79
Dipole, Da:	5.17
IP(EA), eV:	-8.83(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl-dimethylazanium;4-hydroxy-4-oxobutanoate

Drug info:

PubChemData

Smile

C[NH+](C)CCC=C1C2=C(C=C(C=C2)Cl)SCC3=CC=CC=C31.C(CC(=O)[O-])C(=O)O

DOS

IR

Vibrations