Geometry & MOs

Info

ID:	420649
PubChem CID:	135114582
Reduced:	NO3C16H23 (1)
Stoich.:	AB3C16D23 (1)
Weight, g/mol:	417.177645
ΔH_f, kcal/mol:	-131.79
Dipole, Da:	5.76
IP(EA), eV:	-9.3(0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4R)-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol

Drug info:

PubChemData

Smile

C1CN(C[C@@H]([C@H]1O)C(=O)O)CCCCC2=CC=CC=C2

DOS

IR

Vibrations