Geometry & MOs

Info

ID:	167110
PubChem CID:	74782318
Reduced:	F2O2N3C17H18 (1)
Stoich.:	A2B2C3D17E18 (1)
Weight, g/mol:	381.265437
ΔH_f, kcal/mol:	-52.09
Dipole, Da:	6.2
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.939687
Charge, e:	1

Chem-info

IUPAC name:

(2-methylpyrazol-3-yl)-[9-[(4-propan-2-ylphenyl)methyl]-2-aza-9-azoniaspiro[4.5]decan-2-yl]methanone

Drug info:

PubChemData

Smile

CC1=C(N=C(O1)C2=C(C=CC(=C2)F)F)C[NH+](C)C(C)C3=NOC=C3

DOS

IR

Vibrations