Geometry & MOs

Info

ID:	420415
PubChem CID:	135112995
Reduced:	ClO3N4C14H17 (1)
Stoich.:	AB3C4D14E17 (1)
Weight, g/mol:	326.163043
ΔH_f, kcal/mol:	-37.15
Dipole, Da:	2.87
IP(EA), eV:	-9.85(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(4-methoxy-3-methylphenyl)methanone

Drug info:

PubChemData

Smile

CC1=NOC(=C1)C[C@@H]2CN(C[C@@H]2OC)C(=O)C3=C(C=NN3)Cl

DOS

IR

Vibrations