Geometry & MOs

Info

ID:	426335
PubChem CID:	135143466
Reduced:	O3N5C20H27 (1)
Stoich.:	A3B5C20D27 (1)
Weight, g/mol:	576.242531
ΔH_f, kcal/mol:	-47.97
Dipole, Da:	4.02
IP(EA), eV:	-8.86(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-[2,2-dimethyl-1-[5-methyl-4-[[1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-2,1-benzazaphosphepin-1-ium-2-yl]methyl]thiophen-2-yl]propyl]-1-N-ethyl-3-methylbenzene-1,2-diamine

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

CCN1C2=C(C(=C(C=C2)[C@@H](C3=NN(C(=C3)CO)C)C(C)(C)C(=O)OC)C)N=N1

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

CCN1C2=C(C(=C(C=C2)[C@@H](C3=NN(C(=C3)CO)C)C(C)(C)C(=O)OC)C)N=N1

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):