Geometry & MOs

Info

ID:	317420
PubChem CID:	126637582
Reduced:	F2O2N6C27H30 (1)
Stoich.:	A2B2C6D27E30 (1)
Weight, g/mol:	468.20853
ΔH_f, kcal/mol:	-119.55
Dipole, Da:	3.41
IP(EA), eV:	-8.64(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[2-(2,2-difluoroethylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-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(O[C@@H]2[C@H](C[C@H]([C@@H]2O1)N3C=CC4=C(N=CN=C43)N)CCC5=CC6=C(C=C5)C=CC(=N6)NCC(F)F)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](C[C@H]([C@@H]2O1)N3C=CC4=C(N=CN=C43)N)CCC5=CC6=C(C=C5)C=CC(=N6)NCC(F)F)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):