Geometry & MOs

Info

ID:	214245
PubChem CID:	84974774
Reduced:	SN3O6C17H23 (1)
Stoich.:	AB3C6D17E23 (1)
Weight, g/mol:	381.135842
ΔH_f, kcal/mol:	-155.66
Dipole, Da:	6.82
IP(EA), eV:	-8.65(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-methylsulfanyl-2-[(5-nitro-2-pyrrolidin-1-ylbenzoyl)amino]butanoate

Drug info:

PubChemData

Smile

COC(=O)C(CCSC)NC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N2CCOCC2

DOS

IR

Vibrations