Geometry & MOs

Info

ID:	214481
PubChem CID:	85083109
Reduced:	ON7C33H33 (1)
Stoich.:	AB7C33D33 (1)
Weight, g/mol:	543.241645
ΔH_f, kcal/mol:	148.96
Dipole, Da:	7.06
IP(EA), eV:	-8.31(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[5-butyl-4-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Drug info:

PubChemData

Smile

CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5NNNN5)C=C(C=C2C)C6=NC7=CC=CC(=C7O6)C

DOS

IR

Vibrations