Geometry & MOs

Info

ID:	297000
PubChem CID:	117605431
Reduced:	O6N12C61H76 (1)
Stoich.:	A6B12C61D76 (1)
Weight, g/mol:	315.96948
ΔH_f, kcal/mol:	-184.96
Dipole, Da:	13.39
IP(EA), eV:	-8.05(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3-bromo-5-nitrophenoxy)azetidine-1-carboxylic acid

Drug info:

Smile

CCC1=C(C(=O)NC(=C1)C)CNC(=O)C2=C3CCN(C3=CC(=C2)C4=CN=C(C=C4)N5CCNCC5)C(C)C.CCC1=C(C(=O)NC(=C1)C)CNC(=O)C2=C3CCN(C3=CC(=C2)C4=CN=C(C=C4)N5CCN(CC5)C(=O)O)C(C)C

DOS

IR

Vibrations