Geometry & MOs

Info

ID:	445327
PubChem CID:	135266171
Reduced:	ClS2O3N7H36C39 (1)
Stoich.:	AB2C3D7E36F39 (1)
Weight, g/mol:	833.19513
ΔH_f, kcal/mol:	138.32
Dipole, Da:	6.87
IP(EA), eV:	-8.31(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(4-fluorophenyl)-4-[2-fluoro-5-[4-[4-[[4-(phenylsulfanylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic 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

C1CN(CCN1C2=CC=C(C=C2)NS(=O)C3=CC(=C(C=C3)NCCSC4=CC=CC=C4)[N+](=O)[O-])C5=CC=CC(=C5)C6=CC=NN6C7=CC=C(C=C7)Cl

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(CCN1C2=CC=C(C=C2)NS(=O)C3=CC(=C(C=C3)NCCSC4=CC=CC=C4)[N+](=O)[O-])C5=CC=CC(=C5)C6=CC=NN6C7=CC=C(C=C7)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):