Geometry & MOs

Info

ID:	314023
PubChem CID:	126619698
Reduced:	S2O8N9C54H63 (1)
Stoich.:	A2B8C9D54E63 (1)
Weight, g/mol:	355.00693
ΔH_f, kcal/mol:	-209.87
Dipole, Da:	14.8
IP(EA), eV:	-8.61(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(iodomethoxymethyl)phenoxy]aniline

Drug info:

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NC4=CC=CC=C4)C5=CC=C(C=C5)OCCCOCCOC6=C(C=CC(=C6)C7=C(N=CS7)C)CNC(=O)[C@@H]8C[C@H](CN8C(=O)[C@H](C(C)(C)C)NC(=O)C)O)C

DOS

IR

Vibrations