Geometry & MOs

Info

ID:	350889
PubChem CID:	127279177
Reduced:	O2N4C21H28 (1)
Stoich.:	A2B4C21D28 (1)
Weight, g/mol:	382.236876
ΔH_f, kcal/mol:	-19.7
Dipole, Da:	5.94
IP(EA), eV:	-8.62(0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(1,3-benzodioxol-5-ylmethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclohexanamine

Drug info:

PubChemData

Smile

C1CCC(CC1)N(CC2=CC3=C(C=C2)OCO3)CC4=NN=C5N4CCCC5

DOS

IR

Vibrations