Geometry & MOs

Info

ID:	161067
PubChem CID:	57390667
Reduced:	FON3H14C15 (2)
Stoich.:	ABC3D14E15 (2)
Weight, g/mol:	680.144273
ΔH_f, kcal/mol:	-39.67
Dipole, Da:	5.57
IP(EA), eV:	-8.71(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylbenzamide

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

CCN1C(=O)C2=C(N3C1=NC(C3)(C)C)N(C(=N2)C4=CN=C(C=C4)C5=CC=C(C=C5)OC)CC6=CC(=C(C=C6)F)F

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

CCN1C(=O)C2=C(N3C1=NC(C3)(C)C)N(C(=N2)C4=CN=C(C=C4)C5=CC=C(C=C5)OC)CC6=CC(=C(C=C6)F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):