Geometry & MOs

Info

ID:	220192
PubChem CID:	85165344
Reduced:	Cl2N2O7C35H38 (1)
Stoich.:	A2B2C7D35E38 (1)
Weight, g/mol:	669.116228
ΔH_f, kcal/mol:	-242.9
Dipole, Da:	11.52
IP(EA), eV:	-9.53(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(1,2-dihydroxyethyl)-4-[6-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-[3-(2-isothiocyanatoethylsulfanyl)propoxy]-5-phosphonooxyoxane-2-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

CN(CC(CC[NH+]1CCC2(CC1)C3=CC=CC=C3CO2)C4=CC(=C(C=C4)Cl)Cl)C(=O)C5=CC=C(C=C5)OC.C(=CC(=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

CN(CC(CC[NH+]1CCC2(CC1)C3=CC=CC=C3CO2)C4=CC(=C(C=C4)Cl)Cl)C(=O)C5=CC=C(C=C5)OC.C(=CC(=O)[O-])C(=O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):