Geometry & MOs

Info

ID:	299626
PubChem CID:	117688200
Reduced:	F4O4N5C28H31 (1)
Stoich.:	A4B4C5D28E31 (1)
Weight, g/mol:	479.233268
ΔH_f, kcal/mol:	-319.97
Dipole, Da:	8.43
IP(EA), eV:	-9.57(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-N-[(3S,4R)-4-methyl-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

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=C(C2=C(N1)C(=NC=N2)C3=C(C=CC(=C3)C(F)(F)F)OCC4CC4)C(=O)N[C@H]5CC[C@@H]([C@@H](C5)F)NC(=O)[C@H](C)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

CC1=C(C2=C(N1)C(=NC=N2)C3=C(C=CC(=C3)C(F)(F)F)OCC4CC4)C(=O)N[C@H]5CC[C@@H]([C@@H](C5)F)NC(=O)[C@H](C)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):