Geometry & MOs

Info

ID:	235336
PubChem CID:	92309461
Reduced:	SN3O3C23H25 (1)
Stoich.:	AB3C3D23E25 (1)
Weight, g/mol:	417.107789
ΔH_f, kcal/mol:	-71.26
Dipole, Da:	3.22
IP(EA), eV:	-9.06(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]urea

Drug info:

PubChemData

Smile

C[C@H](C1=C(SC2=C1CCCC2)N3C=CC=C3)NC(=O)NC4=CC=C(C=C4)C(=O)OC

DOS

IR

Vibrations