Geometry & MOs

Info

ID:	39166
PubChem CID:	8139843
Reduced:	BrNO3C17H26 (1)
Stoich.:	ABC3D17E26 (1)
Weight, g/mol:	412.166808
ΔH_f, kcal/mol:	-187.1
Dipole, Da:	2.99
IP(EA), eV:	-9.96(0.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate

Drug info:

PubChemData

Smile

CCNC(=O)[C@@H](C)OC(=O)CC12C[C@H]3C[C@@H](C1)CC(C3)(C2)Br

DOS

IR

Vibrations