Geometry & MOs

Info

ID:	431623
PubChem CID:	135171719
Reduced:	O8N11C31H41 (1)
Stoich.:	A8B11C31D41 (1)
Weight, g/mol:	439.214092
ΔH_f, kcal/mol:	-198.74
Dipole, Da:	8.28
IP(EA), eV:	-9.16(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[4-[2-methylpropyl-(1-methylsulfinylpiperidin-4-yl)amino]-3-nitrophenyl]butanoate

Drug info:

PubChemData

Smile

CCC1=CN(N=N1)CCOCCOCCOCCNC(=O)CC[C@@H](C(=O)O)NC(=O)C2=CC=C(C=C2)NCC3=CN=C4C(=N3)C(=O)N=C(N4)N

DOS

IR

Vibrations