Geometry & MOs

Info

ID:	31696
PubChem CID:	856698
Reduced:	OSN3C18H21 (1)
Stoich.:	ABC3D18E21 (1)
Weight, g/mol:	314.221895
ΔH_f, kcal/mol:	-5.01
Dipole, Da:	5.45
IP(EA), eV:	-8.98(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-ethyl-4-[(S)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]piperazine

Drug info:

PubChemData

Smile

CC1=C2C=C(C(=NC2=C(C=C1)C)SCC(=O)NC(C)(C)C)C#N

DOS

IR

Vibrations