Geometry & MOs

Info

ID:	416039
PubChem CID:	135089044
Reduced:	OSN5C17H25 (1)
Stoich.:	ABC5D17E25 (1)
Weight, g/mol:	404.085847
ΔH_f, kcal/mol:	0.7
Dipole, Da:	3.36
IP(EA), eV:	-8.82(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4R)-1-[(2,3-dichloro-6-fluorophenyl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol

Drug info:

PubChemData

Smile

CC1CCC2=C(C1)SC(=N2)NC(=O)CN(C)CCN3C=CN=C3C

DOS

IR

Vibrations