Geometry & MOs

Info

ID:	123007
PubChem CID:	50829999
Reduced:	ClN3O3C22H24 (1)
Stoich.:	AB3C3D22E24 (1)
Weight, g/mol:	406.0463
ΔH_f, kcal/mol:	-104.12
Dipole, Da:	6.9
IP(EA), eV:	-9.24(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-bromophenyl)-3-[(2-thiomorpholin-4-ylpyridin-4-yl)methyl]urea

Drug info:

PubChemData

Smile

CCCNC(=O)C1CCCN1C(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3Cl

DOS

IR

Vibrations