Geometry & MOs

Info

ID:	403012
PubChem CID:	135058304
Reduced:	BrNSO2C21H34 (1)
Stoich.:	ABCD2E21F34 (1)
Weight, g/mol:	518.05763
ΔH_f, kcal/mol:	-122.88
Dipole, Da:	6.77
IP(EA), eV:	-9.13(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (E)-3-[2-[(5-bromo-1,3-benzodioxol-4-yl)methoxy]-3-methoxy-6-[(5-oxooxolan-3-yl)methyl]phenyl]prop-2-enoate

Drug info:

PubChemData

Smile

C[C@@H](C1CCCN1S(=O)(=O)C2=C(C=C(C=C2C(C)C)C(C)C)C(C)C)Br

DOS

IR

Vibrations