Geometry & MOs

Info

ID:	138328
PubChem CID:	52348603
Reduced:	SO4N5C16H19 (1)
Stoich.:	AB4C5D16E19 (1)
Weight, g/mol:	377.115775
ΔH_f, kcal/mol:	-25.46
Dipole, Da:	7.36
IP(EA), eV:	-8.55(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2S)-1-[(1-methylpyrazol-3-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide

Drug info:

PubChemData

Smile

CN1C=CC(=N1)NC(=O)[C@@H](CCSC)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-]

DOS

IR

Vibrations