Geometry & MOs

Info

ID:	305190
PubChem CID:	124767423
Reduced:	NO2H25C28 (1)
Stoich.:	AB2C25D28 (1)
Weight, g/mol:	390.034414
ΔH_f, kcal/mol:	-10.13
Dipole, Da:	1.88
IP(EA), eV:	-8.89(0.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S,8R,9R)-8-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid

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(C=C1)C)N2C(=O)[C@@H]3[C@@H](C=C[C@H]([C@@H]3C2=O)C4=CC=CC=C4)C5=CC=CC=C5

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(C=C1)C)N2C(=O)[C@@H]3[C@@H](C=C[C@H]([C@@H]3C2=O)C4=CC=CC=C4)C5=CC=CC=C5

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):