Geometry & MOs

Info

ID:	147070
PubChem CID:	53786671
Reduced:	O2N4H16C21 (1)
Stoich.:	A2B4C16D21 (1)
Weight, g/mol:	492.142032
ΔH_f, kcal/mol:	19.3
Dipole, Da:	4.05
IP(EA), eV:	-9.16(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,3R,4S,6R)-2,3-dibenzoyloxy-4,5,6-trihydroxycyclohexyl] benzoate

Drug info:

PubChemData

Smile

CC1=NC(=CC=C1)NC=C2C(=O)C3=C(N=CC=C3)N(C2=O)C4=CC=CC=C4

DOS

IR

Vibrations