Geometry & MOs

Info

ID:	309450
PubChem CID:	126546348
Reduced:	Cl2O2N7C31H41 (1)
Stoich.:	A2B2C7D31E41 (1)
Weight, g/mol:	191.092184
ΔH_f, kcal/mol:	-1.04
Dipole, Da:	4.62
IP(EA), eV:	-8.32(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,2-dimethyl-6-(trifluoromethyl)-2,3-dihydroazepine

Drug info:

PubChemData

Smile

CNCCCCCC(C1=CC(=CC=C1)N2CCNCC2C=O)N3CCC(=CC3=O)C4=C(C=CC(=C4)Cl)N(/C=C(\N)/Cl)N

DOS

IR

Vibrations