Geometry & MOs

Info

ID:	366679
PubChem CID:	127320208
Reduced:	SN7C19H25 (1)
Stoich.:	AB7C19D25 (1)
Weight, g/mol:	384.148078
ΔH_f, kcal/mol:	72.65
Dipole, Da:	5.68
IP(EA), eV:	-8.49(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

12-[[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C3=C(N=C(N=C3S2)CN4CCN(CC4)CC5=NC=CN5)N

DOS

IR

Vibrations