Geometry & MOs

Info

ID:	310002
PubChem CID:	126572620
Reduced:	PN8O8H33C38 (1)
Stoich.:	AB8C8D33E38 (1)
Weight, g/mol:	321.122575
ΔH_f, kcal/mol:	-86.19
Dipole, Da:	11.2
IP(EA), eV:	-8.66(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-2-[[(Z)-2-(1-phenyltetrazol-5-yl)ethenyl]amino]benzoic acid

Drug info:

Smile

COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)NC(=O)C7=CC=CC=C7)O[P+](=O)[O-])N=[N+]=[N-]

DOS

IR

Vibrations