Geometry & MOs

Info

ID:	229879
PubChem CID:	87569427
Reduced:	N3O6C31H51 (1)
Stoich.:	A3B6C31D51 (1)
Weight, g/mol:	311.983525
ΔH_f, kcal/mol:	-223.08
Dipole, Da:	6.65
IP(EA), eV:	-8.02(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-chloro-4-(2-chloro-4-nitrophenoxy)but-2-en-1-amine;hydrochloride

Drug info:

PubChemData

Smile

CCCCCCCNC1=C(C(=O)C1=O)NC[C@@H]([C@H](C[C@H](CC2=CC(=C(C=C2)OC)OCCCOC)C(C)C)N)O

DOS

IR

Vibrations