Geometry & MOs

Info

ID:	391528
PubChem CID:	135006300
Reduced:	N3H11C13 (2)
Stoich.:	A3B11C13 (2)
Weight, g/mol:	361.188923
ΔH_f, kcal/mol:	146.37
Dipole, Da:	3.93
IP(EA), eV:	-8.32(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(5R,6S)-6-cyclohexyl-5-formyl-6-nitrohexyl] benzoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)NC2=NC(=NC=C2CNC3=CC4=C(C=C3)N=CC=C4)NC5=CC=CC=C5

DOS

IR

Vibrations