Geometry & MOs

Info

ID:	175153
PubChem CID:	75862562
Reduced:	SN4O4C24H31 (1)
Stoich.:	AB4C4D24E31 (1)
Weight, g/mol:	400.152198
ΔH_f, kcal/mol:	-109.75
Dipole, Da:	8.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.171999
Charge, e:	-1

Chem-info

IUPAC name:

3-methyl-6-phenyl-N-[4-(tetrazolidin-5-yl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboximidate

Drug info:

PubChemData

Smile

CCCC(C)[NH+]1CC2=C(C1)C=C(C=C2)NC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCNC(=O)C4

DOS

IR

Vibrations