Geometry & MOs

Info

ID:	139335
PubChem CID:	52511768
Reduced:	O2F3N3C20H31 (1)
Stoich.:	A2B3C3D20E31 (1)
Weight, g/mol:	360.150764
ΔH_f, kcal/mol:	-243.21
Dipole, Da:	2.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.127747
Charge, e:	0

Chem-info

IUPAC name:

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(1R)-2,2-dimethyl-1-thiophen-2-ylpropyl]urea

Drug info:

PubChemData

Smile

CCN(CCC(F)(F)F)C(=O)NC[C@@H](C1=CC=CC=C1OC)[NH+]2CCCCC2

DOS

IR

Vibrations