Geometry & MOs

Info

ID:	22120
PubChem CID:	596030
Reduced:	NS2O3C17H17 (1)
Stoich.:	AB2C3D17E17 (1)
Weight, g/mol:	347.064986
ΔH_f, kcal/mol:	-17.11
Dipole, Da:	8.65
IP(EA), eV:	-9.08(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(7,8-dimethyl-1,5-dihydro-2,4-benzodithiepin-3-yl)-6-nitrophenol

Drug info:

PubChemData

Smile

CC1=CC2=C(CSC(SC2)C3=C(C(=CC=C3)[N+](=O)[O-])O)C=C1C

DOS

IR

Vibrations