Geometry & MOs

Info

ID:	380476
PubChem CID:	134970936
Reduced:	N5O6C46H51 (1)
Stoich.:	A5B6C46D51 (1)
Weight, g/mol:	251.115758
ΔH_f, kcal/mol:	-59.06
Dipole, Da:	9.0
IP(EA), eV:	-6.61(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3-nitro-5-phenylpentan-2-yl) acetate

Drug info:

PubChemData

Smile

CCOCCOCCOC(=O)CN1C(=O)C\2C(C1=O)[C]3C=C/C2=C\[NH+]4CC/C(=C/5\C=C[N+](=C[CH]5)/C=C\6/CC/C(=C/[NH+]7CCC(=C8C=C[N+](=C3)C=C8)C=C7)/C=C6)/C=C4

DOS

IR

Vibrations