Geometry & MOs

Info

ID:	135999
PubChem CID:	51963978
Reduced:	ON7C18H30 (1)
Stoich.:	AB7C18D30 (1)
Weight, g/mol:	359.243359
ΔH_f, kcal/mol:	51.52
Dipole, Da:	5.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755179
Charge, e:	0

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-1-yl]propan-2-ol

Drug info:

PubChemData

Smile

C1CCC2=NN=C(N2CC1)C[NH+]3CCN(CC3)C[C@H](CN4C=CC=N4)O

DOS

IR

Vibrations