Geometry & MOs

Info

ID:	347573
PubChem CID:	127272428
Reduced:	SN3O3C18H29 (1)
Stoich.:	AB3C3D18E29 (1)
Weight, g/mol:	349.19026
ΔH_f, kcal/mol:	-112.27
Dipole, Da:	5.39
IP(EA), eV:	-8.81(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CCN(CC1)CC2=CC=CC(=C2)CNS(=O)(=O)N3CCOCC3

DOS

IR

Vibrations