Geometry & MOs

Info

ID:	325847
PubChem CID:	126685284
Reduced:	ClN2O3C17H19 (1)
Stoich.:	AB2C3D17E19 (1)
Weight, g/mol:	631.239532
ΔH_f, kcal/mol:	-98.36
Dipole, Da:	6.18
IP(EA), eV:	-9.43(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-(4-chlorophenyl)-N-[3-fluoro-2-[2-[(2S)-1-propylsulfonylpiperazin-2-yl]ethyl]phenyl]-3-(5-propan-2-yloxypyrazin-2-yl)propanamide

Drug info:

PubChemData

Smile

CC(C)OC1=NC=C(C=C1)[C@H](C2=CC=C(C=C2)Cl)[C@@H](C(=O)O)N

DOS

IR

Vibrations