Geometry & MOs

Info

ID:	321906
PubChem CID:	126667256
Reduced:	F2O3N6C19H20 (1)
Stoich.:	A2B3C6D19E20 (1)
Weight, g/mol:	454.167728
ΔH_f, kcal/mol:	-133.8
Dipole, Da:	7.38
IP(EA), eV:	-9.02(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,3R,4R)-3-[[3-[(2R,4S)-4-fluoro-2-(5-fluoropyridin-3-yl)pyrrolidine-1-carbonyl]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-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

C[C@H](C1=C(C=CC(=C1)F)F)NC(=O)C2=C3C(=NN2)N=CN=C3N[C@@H]4CC[C@H]([C@H]4O)O

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

C[C@H](C1=C(C=CC(=C1)F)F)NC(=O)C2=C3C(=NN2)N=CN=C3N[C@@H]4CC[C@H]([C@H]4O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):