Geometry & MOs

Info

ID:	335710
PubChem CID:	127254572
Reduced:	N3O5H25C28 (1)
Stoich.:	A3B5C25D28 (1)
Weight, g/mol:	435.22704
ΔH_f, kcal/mol:	-113.73
Dipole, Da:	4.12
IP(EA), eV:	-8.36(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexyl]methyl]urea

Drug info:

PubChemData

Smile

COC1=C(C=C2CN(CCC2=C1)C(=O)CN3C4C5=CC=CC=C5C(=O)N4C6=CC=CC=C6C3=O)OC

DOS

IR

Vibrations