Geometry & MOs

Info

ID:	287839
PubChem CID:	104296289
Reduced:	BrNO3C12H12 (1)
Stoich.:	ABC3D12E12 (1)
Weight, g/mol:	355.07831
ΔH_f, kcal/mol:	-88.2
Dipole, Da:	3.79
IP(EA), eV:	-9.95(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-[[(4-bromo-3-methylbenzoyl)amino]methyl]-5-methylhexanoic acid

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)C(=O)N2CC(C2)C(=O)O)Br

DOS

IR

Vibrations