Geometry & MOs

Info

ID:	136000
PubChem CID:	51963979
Reduced:	ON7C18H29 (1)
Stoich.:	AB7C18D29 (1)
Weight, g/mol:	360.251184
ΔH_f, kcal/mol:	33.2
Dipole, Da:	5.56
IP(EA), eV:	-9.24(0.44)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(2S)-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)CN3CCN(CC3)C[C@H](CN4C=CC=N4)O

DOS

IR

Vibrations