Geometry & MOs

Info

ID:	421637
PubChem CID:	135116332
Reduced:	FN3O5C20H26 (1)
Stoich.:	AB3C5D20E26 (1)
Weight, g/mol:	350.163729
ΔH_f, kcal/mol:	-186.22
Dipole, Da:	2.33
IP(EA), eV:	-8.99(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(5-methyltetrazol-1-yl)-1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C2=C(C(=NO2)NCC(CN3CCCCCC3)O)C(=O)O)F

DOS

IR

Vibrations