Geometry & MOs

Info

ID:	237420
PubChem CID:	92719122
Reduced:	N3O7C21H27 (1)
Stoich.:	A3B7C21D27 (1)
Weight, g/mol:	448.06338
ΔH_f, kcal/mol:	-283.35
Dipole, Da:	7.01
IP(EA), eV:	-8.87(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 4-bromo-3-nitrobenzoate

Drug info:

PubChemData

Smile

CCC1(C(=O)N(C(=O)N1)CC(=O)OCC(=O)N[C@H](C)C2=CC3=C(C=C2)OCCO3)CC

DOS

IR

Vibrations