Geometry & MOs

Info

ID:	409260
PubChem CID:	135082040
Reduced:	N2O5C25H40 (2)
Stoich.:	A2B5C25D40 (2)
Weight, g/mol:	289.035315
ΔH_f, kcal/mol:	-438.31
Dipole, Da:	3.79
IP(EA), eV:	-8.88(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-5-(phenoxymethyl)-1,2-oxazol-2-ium;perchlorate

Drug info:

Smile

C[C@@H]1[C@H](CC2(C(C[C@@H](O2)[C@H](C)C[C@H]([C@@H](C)[C@H]([C@@H](C)/C=C(\C)/C(=C/C=C/C(=C\C#N)/C)/C)O)O)(C)C)O[C@@H]1C/C=C/C3=COC(=N3)[C@H](C)CCNC(=O)[C@@H]([C@@H]([C@@H](COC)N(C)C)O)O)O

DOS

IR

Vibrations