Geometry & MOs

Info

ID:	230920
PubChem CID:	87572250
Reduced:	N9O9C53H61 (1)
Stoich.:	A9B9C53D61 (1)
Weight, g/mol:	268.049333
ΔH_f, kcal/mol:	-253.5
Dipole, Da:	3.9
IP(EA), eV:	-7.92(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-(1-aminoethyl)-2,3,6-trifluorophenyl]methanesulfonamide

Drug info:

Smile

CC1(C2=CC=C([C@]1(C(=O)NC(=O)O)N3CCCC3[C@H]4CC[C@@H](N4C5=CC=C(C=C5)C6=CN=C(C=C6)N7CCOCC7)C8CCCN8[C@]9(C1=CC=C(C9(C)CC(=O)N)C=C1)C(=O)NC(=O)O)C=C2)CC(=O)N

DOS

IR

Vibrations