Geometry & MOs

Info

ID:	317419
PubChem CID:	126637570
Reduced:	O2F3N6C24H25 (1)
Stoich.:	A2B3C6D24E25 (1)
Weight, g/mol:	508.239831
ΔH_f, kcal/mol:	-165.9
Dipole, Da:	1.62
IP(EA), eV:	-8.61(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[2-[(3aS,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-(2,2-difluoroethyl)quinolin-2-amine

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

CNC1=C2C=CN(C2=NC=N1)[C@@H]3C[C@@H](C([C@H]3O)O)CCC4=CC5=NC(=C(C=C5C=C4)C(F)(F)F)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

CNC1=C2C=CN(C2=NC=N1)[C@@H]3C[C@@H](C([C@H]3O)O)CCC4=CC5=NC(=C(C=C5C=C4)C(F)(F)F)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):