Geometry & MOs

Info

ID:	133574
PubChem CID:	51556478
Reduced:	F3O3N4C21H23 (1)
Stoich.:	A3B3C4D21E23 (1)
Weight, g/mol:	391.204196
ΔH_f, kcal/mol:	-233.93
Dipole, Da:	2.84
IP(EA), eV:	-8.46(0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-tert-butyl-2-[(5-oxo-4-prop-2-enyl-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide

Drug info:

PubChemData

Smile

C[C@H](C1CC1)N(CC(F)(F)F)C(=O)CN2C(=O)[C@@H](NC2=O)CC3=CNC4=CC=CC=C43

DOS

IR

Vibrations