Geometry & MOs

Info

ID:	46744
PubChem CID:	10526880
Reduced:	BrClNO3H10C14 (1)
Stoich.:	ABCD3E10F14 (1)
Weight, g/mol:	435.236936
ΔH_f, kcal/mol:	-60.95
Dipole, Da:	6.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.901516
Charge, e:	0

Chem-info

IUPAC name:

ditert-butyl (2S)-2-[[4-[(2-aminoacetyl)amino]benzoyl]amino]pentanedioate

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C(=O)C[N+]2=CC(=CC(=C2)Br)C(=O)O)Cl

DOS

IR

Vibrations