Geometry & MOs

Info

ID:	228435
PubChem CID:	87564465
Reduced:	O7N8C68H68 (1)
Stoich.:	A7B8C68D68 (1)
Weight, g/mol:	213.009579
ΔH_f, kcal/mol:	-102.31
Dipole, Da:	11.02
IP(EA), eV:	-8.68(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methylsulfanyloxy-4-nitrobenzaldehyde

Drug info:

Smile

C1CN([C@H](CC1N2C3=C(C=CC=C3NC2=O)C(=O)C4=CC=CC=C4)CCCN(CC5=CC=CC=C5)CC6=CC=CC=C6)C(=O)O.C1=CC=C(C=C1)CN(CCCC2=C(C=CC(=C2)N3C4=CC=CC=C4NC3=O)NC(=O)O)CC5=CC=CC=C5

DOS

IR

Vibrations