Geometry & MOs

Info

ID:	81741
PubChem CID:	49855076
Reduced:	SN2H16C18 (1)
Stoich.:	AB2C16D18 (1)
Weight, g/mol:	456.167163
ΔH_f, kcal/mol:	71.16
Dipole, Da:	2.68
IP(EA), eV:	-8.01(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-fluorophenyl)-4-(13-thia-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),8(21),9,11,15,17,19-heptaen-5-yl)butan-1-one

Drug info:

PubChemData

Smile

C1CNCC2=C1N3C4=CC=CC=C4CSC5=CC=CC2=C53

DOS

IR

Vibrations