Geometry & MOs

Info

ID:	66165
PubChem CID:	46500353
Reduced:	BrSN3O3H14C19 (1)
Stoich.:	ABC3D3E14F19 (1)
Weight, g/mol:	334.140531
ΔH_f, kcal/mol:	6.44
Dipole, Da:	8.94
IP(EA), eV:	-8.6(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(E)-benzylideneamino]-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)/C=C\2/C(=O)N3C(=NN=C3S2)C4=CC=CC=C4Br)OC

DOS

IR

Vibrations