Geometry & MOs

Info

ID:	179748
PubChem CID:	76525600
Reduced:	S2N9O15C75H97 (1)
Stoich.:	A2B9C15D75E97 (1)
Weight, g/mol:	293.087492
ΔH_f, kcal/mol:	-603.35
Dipole, Da:	14.73
IP(EA), eV:	-8.62(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1-phenylethylamino) acetate;2,2,2-trifluoroacetic acid

Drug info:

Smile

CCCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)NC4CCCNC(=O)C5CC(CN5C(=O)C(NC(=O)C(NC(=O)C6CCCN6C(=O)C(NC4=O)C(C)C)CCC7=CC=C(C=C7)O)CCCCN)N.CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O

DOS

IR

Vibrations