Geometry & MOs

Info

ID:	347604
PubChem CID:	127272459
Reduced:	SO3N5C16H27 (1)
Stoich.:	AB3C5D16E27 (1)
Weight, g/mol:	360.173231
ΔH_f, kcal/mol:	-83.25
Dipole, Da:	3.64
IP(EA), eV:	-8.79(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-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

COCCN1CCN(CC1)C(=O)NC2=NC(=CS2)CN3CCOCC3

DOS

IR

Vibrations