Geometry & MOs

Info

ID:	401074
PubChem CID:	135049985
Reduced:	ClNC13H17 (1)
Stoich.:	ABC13D17 (1)
Weight, g/mol:	443.096479
ΔH_f, kcal/mol:	28.12
Dipole, Da:	4.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.908964
Charge, e:	0

Chem-info

IUPAC name:

phenacyl 2-[(3,5-dinitrobenzoyl)amino]-4-oxopentanoate

Drug info:

PubChemData

Smile

CC/C(=C(/C1=CC=CC=C1)\Cl)/C=[N+](C)C

DOS

IR

Vibrations