Geometry & MOs

Info

ID:	423615
PubChem CID:	135119857
Reduced:	O2N3C18H23 (1)
Stoich.:	A2B3C18D23 (1)
Weight, g/mol:	339.194677
ΔH_f, kcal/mol:	-13.89
Dipole, Da:	5.21
IP(EA), eV:	-8.78(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2,4-dimethylphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CC1=CC2(CCN(CC2)CC3=CC=C(O3)C4=CC=NN4)OCC1

DOS

IR

Vibrations