Geometry & MOs

Info

ID:	423117
PubChem CID:	135118965
Reduced:	NO2C18H27 (1)
Stoich.:	AB2C18D27 (1)
Weight, g/mol:	287.17461
ΔH_f, kcal/mol:	-92.45
Dipole, Da:	0.22
IP(EA), eV:	-8.37(0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)CN2CCC[C@]3(C2)CCC[C@H]3O)OC

DOS

IR

Vibrations