Geometry & MOs

Info

ID:	350036
PubChem CID:	127276909
Reduced:	O2N4C21H30 (1)
Stoich.:	A2B4C21D30 (1)
Weight, g/mol:	384.252526
ΔH_f, kcal/mol:	-44.39
Dipole, Da:	5.85
IP(EA), eV:	-9.1(-0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(3-methoxyphenyl)methyl-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)amino]cyclohexan-1-ol

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)CN(CC2=NN=C3N2CCCC3)C4CCC(CC4)O

DOS

IR

Vibrations