Geometry & MOs

Info

ID:	173589
PubChem CID:	75658218
Reduced:	OSN5C25H38 (1)
Stoich.:	ABC5D25E38 (1)
Weight, g/mol:	439.228006
ΔH_f, kcal/mol:	10.16
Dipole, Da:	8.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.829300
Charge, e:	1

Chem-info

IUPAC name:

2-[[4-benzyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide

Drug info:

PubChemData

Smile

CC(C(=O)N(C)C1CCCCC1)SC2=NN=C(N2CC3=CC=CC=C3)C[NH+]4CCCCC4

DOS

IR

Vibrations