Geometry & MOs

Info

ID:	139762
PubChem CID:	52590751
Reduced:	BrO2N3C18H23 (1)
Stoich.:	AB2C3D18E23 (1)
Weight, g/mol:	293.137556
ΔH_f, kcal/mol:	-31.84
Dipole, Da:	5.73
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.116842
Charge, e:	0

Chem-info

IUPAC name:

1-(4-methyl-3-nitrophenyl)-3-[2-[(2R)-oxolan-2-yl]ethyl]urea

Drug info:

PubChemData

Smile

C[NH+](C)[C@H](CNC(=O)NC1=CC=CC=C1Br)C2=CC(=CC=C2)OC

DOS

IR

Vibrations