Geometry & MOs

Info

ID:	423371
PubChem CID:	135119388
Reduced:	SN2O2C16H18 (1)
Stoich.:	AB2C2D16E18 (1)
Weight, g/mol:	352.11471
ΔH_f, kcal/mol:	-38.56
Dipole, Da:	2.88
IP(EA), eV:	-9.1(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-[6-(trifluoromethyl)pyridin-3-yl]methanone

Drug info:

PubChemData

Smile

C1COC2(CCN(CC2)C(=O)C3=CC=CN3)C4=C1SC=C4

DOS

IR

Vibrations