Geometry & MOs

Info

ID:	415227
PubChem CID:	135088219
Reduced:	ClN3O3C18H26 (1)
Stoich.:	AB3C3D18E26 (1)
Weight, g/mol:	324.119796
ΔH_f, kcal/mol:	-97.73
Dipole, Da:	5.53
IP(EA), eV:	-8.51(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=C(C(=CC(=C1)CN(CCO)CC2=CN=C(N2)C)Cl)OCC

DOS

IR

Vibrations