Geometry & MOs

Info

ID:	391653
PubChem CID:	135007803
Reduced:	N4O8C47H48 (1)
Stoich.:	A4B8C47D48 (1)
Weight, g/mol:	308.01604
ΔH_f, kcal/mol:	-209.79
Dipole, Da:	4.6
IP(EA), eV:	-8.74(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-bromocinnolin-3-yl)propyl acetate

Drug info:

PubChemData

Smile

CCCCC1=CC=C(C=C1)C(=O)OC[C@@H]2C(C([C@@H](O2)N3C=NC4=C(N=CN=C43)C5=CC=C(C=C5)OC)OC(=O)C6=CC=C(C=C6)C)OC(=O)C7=CC=C(C=C7)CCCC

DOS

IR

Vibrations