Geometry & MOs

Info

ID:	41828
PubChem CID:	8147198
Reduced:	S2N3O3H19C20 (1)
Stoich.:	A2B3C3D19E20 (1)
Weight, g/mol:	424.193297
ΔH_f, kcal/mol:	-49.76
Dipole, Da:	3.98
IP(EA), eV:	-9.36(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

10-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

Drug info:

PubChemData

Smile

C1C[C@@H](C2=CC=CC=C2C1)NC(=O)COC(=O)CSC3=NC=NC4=C3C=CS4

DOS

IR

Vibrations