Geometry & MOs

Info

ID:	145280
PubChem CID:	53492048
Reduced:	ClSO2N4H17C22 (1)
Stoich.:	ABC2D4E17F22 (1)
Weight, g/mol:	578.179434
ΔH_f, kcal/mol:	31.4
Dipole, Da:	5.73
IP(EA), eV:	-8.14(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl-[2-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl-(2-hydroxy-1-phosphonoethyl)amino]ethyl]amino]methylphosphonic 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

CN1C(=O)C2(C3=C(C=CC(=C3)C4=CC(=CN=C4)Cl)SC5=C2C=C(C=C5)OC)N=C1N

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

CN1C(=O)C2(C3=C(C=CC(=C3)C4=CC(=CN=C4)Cl)SC5=C2C=C(C=C5)OC)N=C1N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):