Geometry & MOs

Info

ID:	84533
PubChem CID:	49867370
Reduced:	PN3C9O10H14 (1)
Stoich.:	AB3C9D10E14 (1)
Weight, g/mol:	383.232125
ΔH_f, kcal/mol:	-421.77
Dipole, Da:	3.22
IP(EA), eV:	-10.6(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-tert-butyl-N-[(2S)-1-(2-iminoethylamino)-3-(3-methylphenyl)-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide

Drug info:

PubChemData

Smile

C1[C@@H]([C@H](O[C@H]1N2C[C@H](C(=O)NC2=O)[N+](=O)[O-])COP(=O)(O)O)O

DOS

IR

Vibrations