Geometry & MOs

Info

ID:	446656
PubChem CID:	135276681
Reduced:	O2F3N6H19C21 (1)
Stoich.:	A2B3C6D19E21 (1)
Weight, g/mol:	610.317371
ΔH_f, kcal/mol:	-74.99
Dipole, Da:	11.89
IP(EA), eV:	-8.68(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-[6-[[(8aS)-7-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]-2-aminopropanamide

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=CC=C1C2(C(=C(N3C(=N2)C=C(N3)C4=CC(=C(C=C4)OC)OC)N)C#N)C(F)(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

CN1C=CC=C1C2(C(=C(N3C(=N2)C=C(N3)C4=CC(=C(C=C4)OC)OC)N)C#N)C(F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):