Geometry & MOs

Info

ID:	354339
PubChem CID:	127286465
Reduced:	O2N3C21H33 (1)
Stoich.:	A2B3C21D33 (1)
Weight, g/mol:	348.26376
ΔH_f, kcal/mol:	-102.96
Dipole, Da:	3.29
IP(EA), eV:	-8.54(0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(CCC1=CC=C(C=C1)O)NC(=O)N2CCCC2CN3CCCCC3

DOS

IR

Vibrations