Geometry & MOs

Info

ID:	122048
PubChem CID:	50790903
Reduced:	SN2O5C22H24 (1)
Stoich.:	AB2C5D22E24 (1)
Weight, g/mol:	451.192963
ΔH_f, kcal/mol:	-151.87
Dipole, Da:	2.93
IP(EA), eV:	-9.07(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-methoxyphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

Drug info:

PubChemData

Smile

CCCNC(=O)C1=CC=C(C=C1)CN2C(=O)C(=C(S2(=O)=O)C3=CC=C(C=C3)OC)C

DOS

IR

Vibrations