Geometry & MOs

Info

ID:	133737
PubChem CID:	51584768
Reduced:	SO4N5C19H22 (1)
Stoich.:	AB4C5D19E22 (1)
Weight, g/mol:	400.154028
ΔH_f, kcal/mol:	-78.61
Dipole, Da:	5.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.206051
Charge, e:	1

Chem-info

IUPAC name:

5-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-1-ium-4-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-amine

Drug info:

PubChemData

Smile

CC1=CC2=CC=CC=C2[N+]3=C1NN(C3=O)CCNC(=O)CN[C@H]4CS(=O)(=O)C=C4

DOS

IR

Vibrations