Geometry & MOs

Info

ID:	62888
PubChem CID:	26737459
Reduced:	O2S2N3C25H33 (1)
Stoich.:	A2B2C3D25E33 (1)
Weight, g/mol:	420.214798
ΔH_f, kcal/mol:	-92.97
Dipole, Da:	3.58
IP(EA), eV:	-8.58(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]-4-(1,2,4-triazol-1-yl)benzohydrazide

Drug info:

PubChemData

Smile

C[C@@H](C12CC3CC(C1)CC(C3)C2)NC(=O)CCSCC4=NC5=C(C6=C(S5)CCC6)C(=O)N4

DOS

IR

Vibrations