Geometry & MOs

Info

ID:	164555
PubChem CID:	74415887
Reduced:	N2O3C15H15 (1)
Stoich.:	A2B3C15D15 (1)
Weight, g/mol:	395.225858
ΔH_f, kcal/mol:	-57.42
Dipole, Da:	1.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.796695
Charge, e:	1

Chem-info

IUPAC name:

1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrazol-3-ylmethyl-[[1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]azanium

Drug info:

PubChemData

Smile

CC1=CC(=NN1C(CC(=O)C2=CC=CC=C2)C(=O)[O-])C

DOS

IR

Vibrations