Geometry & MOs

Info

ID:	325774
PubChem CID:	126684886
Reduced:	O4N10C61H76 (1)
Stoich.:	A4B10C61D76 (1)
Weight, g/mol:	164.106196
ΔH_f, kcal/mol:	-101.95
Dipole, Da:	3.49
IP(EA), eV:	-8.68(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-buta-1,3-dien-2-yl-5-propan-2-yltetrazole

Drug info:

Smile

C[C@@H]1CC2=C(C=C(CCC3=C(C=C1C=C3)C4=CC5=C(C=C4)N=C(N5)[C@@H]6C[C@@H]7CCCC[C@@H]7N6C(=O)[C@H](C(C)C)NC(=O)NC)C=C2)C8=CC9=C(C=C8)N=C(N9)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@H](C(C)C)NC(=O)NC

DOS

IR

Vibrations