Geometry & MOs

Info

ID:	223903
PubChem CID:	85335740
Reduced:	SP3N6O14C19H24 (1)
Stoich.:	AB3C6D14E19F24 (1)
Weight, g/mol:	687.352892
ΔH_f, kcal/mol:	-465.44
Dipole, Da:	6.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 4.573491
Charge, e:	0

Chem-info

IUPAC name:

2-[[2-benzyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethylsulfonyl]propanoyl]amino]-N-(1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)pent-4-ynamide

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(C(=O)NC1=O)C2CC(C(O2)CO[P+](=O)O[P+](=O)O[P+](=O)OCC3C(C(C(O3)N4C=NC5C4=NC=NC5=S)O)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(C(=O)NC1=O)C2CC(C(O2)CO[P+](=O)O[P+](=O)O[P+](=O)OCC3C(C(C(O3)N4C=NC5C4=NC=NC5=S)O)O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):