Geometry & MOs

Info

ID:	268020
PubChem CID:	103596422
Reduced:	BrFS2N3O4H23C27 (1)
Stoich.:	ABC2D3E4F23G27 (1)
Weight, g/mol:	665.02899
ΔH_f, kcal/mol:	-151.13
Dipole, Da:	7.37
IP(EA), eV:	-8.79(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(8S)-11-(4-bromophenyl)-8-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide

Drug info:

PubChemData

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

C1CCN(CC1)C(=O)CN2C3=C([C@@H](C4C(S3)C(=O)N(C4=O)C5=CC=C(C=C5)Br)C6=CC=C(C=C6)F)SC2=O

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

C1CCN(CC1)C(=O)CN2C3=C([C@@H](C4C(S3)C(=O)N(C4=O)C5=CC=C(C=C5)Br)C6=CC=C(C=C6)F)SC2=O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):