Geometry & MOs

Info

ID:	426698
PubChem CID:	135153414
Reduced:	S2N5F6H9C15 (1)
Stoich.:	A2B5C6D9E15 (1)
Weight, g/mol:	447.273321
ΔH_f, kcal/mol:	-173.98
Dipole, Da:	2.85
IP(EA), eV:	-9.38(-2.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[[1-(3-methylbutanoyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoic acid

Drug info:

PubChemData

Smile

CC1=C(SN=N1)C(=S)NC2=CC=C(C=C2)N3C(=CC(=N3)C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations