Geometry & MOs

Info

ID:	437583
PubChem CID:	135226630
Reduced:	NO3H11C12 (2)
Stoich.:	AB3C11D12 (2)
Weight, g/mol:	338.090272
ΔH_f, kcal/mol:	-144.26
Dipole, Da:	4.88
IP(EA), eV:	-9.43(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl 4-(1-cyano-2-oxopropyl)-3-nitrobenzoate

Drug info:

PubChemData

Smile

C1C(=O)N([C@H](O1)C2=CC=CC=C2)[C@H]3[C@H](N(C3=O)[C@@H](CC(=O)O)C=O)/C=C/C4=CC=CC=C4

DOS

IR

Vibrations