Geometry & MOs

Info

ID:	204720
PubChem CID:	80000028
Reduced:	BrSN2O3H9C14 (1)
Stoich.:	ABC2D3E9F14 (1)
Weight, g/mol:	293.199094
ΔH_f, kcal/mol:	1.43
Dipole, Da:	7.63
IP(EA), eV:	-9.68(-1.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(3,5-dimethyladamantane-1-carbonyl)-methylamino]propanoic acid

Drug info:

PubChemData

Smile

CC1=C(SC(=C1)C2=NC(=NO2)C3=CC(=CC=C3)C(=O)O)Br

DOS

IR

Vibrations