Geometry & MOs

Info

ID:	161708
PubChem CID:	57392386
Reduced:	NO2H3C4 (4)
Stoich.:	AB2C3D4 (4)
Weight, g/mol:	529.149384
ΔH_f, kcal/mol:	-42.71
Dipole, Da:	6.96
IP(EA), eV:	-10.36(-2.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2S)-1-oxo-3-phenyl-1-(2-propylanilino)propan-2-yl]-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide

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

C1CN(CC2=C1C=CC(=C2)[N+](=O)[O-])C3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])C(=O)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

C1CN(CC2=C1C=CC(=C2)[N+](=O)[O-])C3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])C(=O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):