Geometry & MOs

Info

ID:	88452
PubChem CID:	49903584
Reduced:	BrS2N3O4H22C29 (1)
Stoich.:	AB2C3D4E22F29 (1)
Weight, g/mol:	535.9889
ΔH_f, kcal/mol:	19.99
Dipole, Da:	7.3
IP(EA), eV:	-8.82(-1.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[5-bromo-2-methoxy-4-[(Z)-[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

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

CC1=CC(=C(N1C2=CC=C(C=C2)SC3=CC=C(C=C3)[N+](=O)[O-])C)/C=C\4/C(=O)N(C(=O)S4)CC5=CC=CC=C5Br

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

CC1=CC(=C(N1C2=CC=C(C=C2)SC3=CC=C(C=C3)[N+](=O)[O-])C)/C=C\4/C(=O)N(C(=O)S4)CC5=CC=CC=C5Br

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):