Geometry & MOs

Info

ID:	317444
PubChem CID:	126637689
Reduced:	Cl2N4O4H20C23 (1)
Stoich.:	A2B4C4D20E23 (1)
Weight, g/mol:	520.112517
ΔH_f, kcal/mol:	-78.59
Dipole, Da:	4.85
IP(EA), eV:	-8.98(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-(trifluoromethyl)quinoline

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=C3N=CN=C4Cl)COC5=CC6=NC=C(C=C6C=C5)Cl)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=C3N=CN=C4Cl)COC5=CC6=NC=C(C=C6C=C5)Cl)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):