Geometry & MOs

Info

ID:	68083
PubChem CID:	46507728
Reduced:	OSN5C23H23 (1)
Stoich.:	ABC5D23E23 (1)
Weight, g/mol:	419.141596
ΔH_f, kcal/mol:	43.15
Dipole, Da:	4.26
IP(EA), eV:	-8.63(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-methoxyphenyl)-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)NC(=O)C2CCN(CC2)C3=NC=NC4=C3SC5=C4C=CC=N5

DOS

IR

Vibrations