Geometry & MOs

Info

ID:	315095
PubChem CID:	126624421
Reduced:	N4O4C23H28 (1)
Stoich.:	A4B4C23D28 (1)
Weight, g/mol:	648.181389
ΔH_f, kcal/mol:	-125.31
Dipole, Da:	2.5
IP(EA), eV:	-9.12(0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol

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

CC1=C(C=CN1CC2=CC=CC=C2)C(=O)N3CCCC34CN(C4=O)[C@@H]([C@@H](C)O)C(=O)N

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

CC1=C(C=CN1CC2=CC=CC=C2)C(=O)N3CCCC34CN(C4=O)[C@@H]([C@@H](C)O)C(=O)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):