Geometry & MOs

Info

ID:	317458
PubChem CID:	126637995
Reduced:	SO3N5C23H23 (1)
Stoich.:	AB3C5D23E23 (1)
Weight, g/mol:	492.131281
ΔH_f, kcal/mol:	-32.61
Dipole, Da:	3.74
IP(EA), eV:	-8.45(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-chloroquinoline-3-carbonitrile

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(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=CC4=C(N=CN=C43)N)CSC5=CC6=C(C=CC=N6)C=C5)C

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(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=CC4=C(N=CN=C43)N)CSC5=CC6=C(C=CC=N6)C=C5)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):