Geometry & MOs

Info

ID:	426455
PubChem CID:	135144203
Reduced:	SN2H46C63 (1)
Stoich.:	AB2C46D63 (1)
Weight, g/mol:	214.028894
ΔH_f, kcal/mol:	294.01
Dipole, Da:	4.06
IP(EA), eV:	-7.03(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3-carboxyoxy-1,4-difluorobutan-2-yl) hydrogen carbonate

Drug info:

PubChemData

Smile

CS1(C2=CC=CC=C2C3(C4=CC=CC=C4N5C6=CC=CC=C6C7=C5C3=CC=C7)C8=CC=CC(=C81)C9=CC=C(C=C9)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1)C

DOS

IR

Vibrations