Geometry & MOs

Info

ID:	437714
PubChem CID:	135226879
Reduced:	BrFSN2H8C10 (1)
Stoich.:	ABCD2E8F10 (1)
Weight, g/mol:	788.311149
ΔH_f, kcal/mol:	78.53
Dipole, Da:	4.97
IP(EA), eV:	-8.73(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(E)-5-[(5-methoxy-2-methyl-1,4-oxathian-2-yl)oxy]-4-methyl-5-oxopent-3-enyl] 3-[[2-ethylsulfanyl-3-(2-methylprop-2-enoyloxy)oxepan-3-yl]methoxymethyl]-7-methyl-7-(2-methylprop-2-enoyloxy)-1,4-dioxepane-5-carboxylate

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C1CC1(C#N)S(=N)C2=CC(=C(C=C2)F)Br

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C1CC1(C#N)S(=N)C2=CC(=C(C=C2)F)Br

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):