Geometry & MOs

Info

ID:	305184
PubChem CID:	124767392
Reduced:	BrN2O4H23C30 (1)
Stoich.:	AB2C4D23E30 (1)
Weight, g/mol:	528.113727
ΔH_f, kcal/mol:	-17.84
Dipole, Da:	4.29
IP(EA), eV:	-8.45(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,3aR,6aR)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-2-[(5R)-3,4,4-trimethyl-2-sulfanylidene-1,3-thiazolidin-5-yl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

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

COC1=CC=C(C=C1)C2=NN3[C@@H](C2)C4=CC=CC=C4O[C@H]3C5=CC=C(C=C5)OC(=O)C6=CC=C(C=C6)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

COC1=CC=C(C=C1)C2=NN3[C@@H](C2)C4=CC=CC=C4O[C@H]3C5=CC=C(C=C5)OC(=O)C6=CC=C(C=C6)Br

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):