Geometry & MOs

Info

ID:	147540
PubChem CID:	53787196
Reduced:	F2Cl3N3O3H10C13 (1)
Stoich.:	A2B3C3D3E10F13 (1)
Weight, g/mol:	403.157915
ΔH_f, kcal/mol:	-186.32
Dipole, Da:	4.21
IP(EA), eV:	-8.69(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentanethial

Drug info:

PubChemData

Smile

CCN1C(=C(N(C1=O)C2=C(C=C(C=C2)F)F)O)NC(=O)C(Cl)(Cl)Cl

DOS

IR

Vibrations