Geometry & MOs

Info

ID:	139299
PubChem CID:	52506202
Reduced:	SF3N3O5C15H21 (1)
Stoich.:	AB3C3D5E15F21 (1)
Weight, g/mol:	350.187339
ΔH_f, kcal/mol:	-243.06
Dipole, Da:	7.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754101
Charge, e:	0

Chem-info

IUPAC name:

(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-[(4S)-4-propylazepan-1-yl]methanone

Drug info:

PubChemData

Smile

COCC[NH+]1CC[C@H](C1)CNC2=C(C=C(C=C2)S(=O)(=O)C(F)(F)F)[N+](=O)[O-]

DOS

IR

Vibrations