Geometry & MOs

Info

ID:	381537
PubChem CID:	134972305
Reduced:	BrNO2C16H16 (1)
Stoich.:	ABC2D16E16 (1)
Weight, g/mol:	334.178024
ΔH_f, kcal/mol:	-38.29
Dipole, Da:	5.65
IP(EA), eV:	-8.99(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (E)-3-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]prop-2-enoate

Drug info:

PubChemData

Smile

CC1(CCC2=C(O1)C=CC(=C2Br)OC3=CC=NC=C3)C

DOS

IR

Vibrations