Geometry & MOs

Info

ID:	135998
PubChem CID:	51963977
Reduced:	FO2N6C19H26 (1)
Stoich.:	AB2C6D19E26 (1)
Weight, g/mol:	360.251184
ΔH_f, kcal/mol:	2.0
Dipole, Da:	4.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.763846
Charge, e:	1

Chem-info

IUPAC name:

(2R)-1-pyrazol-1-yl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-4-ium-1-yl]propan-2-ol

Drug info:

PubChemData

Smile

C1CCC2=NN=C(N2CC1)CN3CC[NH+](CC3)CC4=C(C=CC(=C4)F)[N+](=O)[O-]

DOS

IR

Vibrations