Geometry & MOs

Info

ID:	299037
PubChem CID:	117669467
Reduced:	BrNPO7C11H15 (1)
Stoich.:	ABCD7E11F15 (1)
Weight, g/mol:	407.16925
ΔH_f, kcal/mol:	-304.91
Dipole, Da:	6.17
IP(EA), eV:	-10.11(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[(2S)-3-phenyl-2-[[(2S)-2-(propanoylamino)propanoyl]amino]propanoyl]amino]butanedioic acid

Drug info:

PubChemData

Smile

CC(=O)/C=C\N([C@H]1[C@@H]([C@@H]([C@H](O1)OCP(=O)=O)O)Br)C(=O)C

DOS

IR

Vibrations