Geometry & MOs

Info

ID:	340584
PubChem CID:	127262595
Reduced:	N2O6C29H34 (1)
Stoich.:	A2B6C29D34 (1)
Weight, g/mol:	416.08479
ΔH_f, kcal/mol:	-153.98
Dipole, Da:	10.83
IP(EA), eV:	-8.96(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-[1-(4-methylphenyl)propan-2-yl]oxadiazol-3-ium-5-yl]-3-phenylurea;bromide

Drug info:

PubChemData

Smile

C[C@@H]1[C@@H]2[C@@H](C=C3C[C@@H](CC[C@H]3[C@@H]2C(=O)N(C4=CC=CC=C4)C5=CC=CC=C5)[N+](=O)[O-])C(=O)O1.CC(C)O

DOS

IR

Vibrations