Geometry & MOs

Info

ID:	237415
PubChem CID:	92719115
Reduced:	BrSO2N3C22H24 (1)
Stoich.:	ABC2D3E22F24 (1)
Weight, g/mol:	453.178752
ΔH_f, kcal/mol:	-33.11
Dipole, Da:	7.4
IP(EA), eV:	-8.92(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate

Drug info:

PubChemData

Smile

CCCN1C(=O)C2=C(C=CC(=C2)Br)N=C1SCC(=O)N(C)[C@@H](C)C3=CC=CC=C3

DOS

IR

Vibrations