Geometry & MOs

Info

ID:	358158
PubChem CID:	127295703
Reduced:	ON6C18H30 (1)
Stoich.:	AB6C18D30 (1)
Weight, g/mol:	321.216475
ΔH_f, kcal/mol:	-26.34
Dipole, Da:	6.71
IP(EA), eV:	-9.0(0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-methyl-1-(oxan-3-ylmethyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea

Drug info:

PubChemData

Smile

C1CCC2=NN=C(N2CC1)CNC(=O)N3CCC(C3)N4CCCCC4

DOS

IR

Vibrations