Geometry & MOs

Info

ID:	224669
PubChem CID:	85345818
Reduced:	BrOSC15H19 (1)
Stoich.:	ABCD15E19 (1)
Weight, g/mol:	327.095417
ΔH_f, kcal/mol:	-12.38
Dipole, Da:	6.52
IP(EA), eV:	-8.27(0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-nitrophenyl)methyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)S(=O)C1=CCCC1C2=CC=C(C=C2)Br

DOS

IR

Vibrations