Geometry & MOs

Info

ID:	430277
PubChem CID:	135170341
Reduced:	N3O3C22H31 (1)
Stoich.:	A3B3C22D31 (1)
Weight, g/mol:	389.132174
ΔH_f, kcal/mol:	-96.32
Dipole, Da:	3.0
IP(EA), eV:	-8.07(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S,6R)-9-(4-fluorophenyl)sulfinyl-4,11-diazatricyclo[5.3.1.02,6]undecan-4-yl]-(2H-triazol-4-yl)methanone

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)C3=C(CCC3)C(=N2)NCCO)OCCCN4CCCC4

DOS

IR

Vibrations