Geometry & MOs

Info

ID:	299659
PubChem CID:	117688349
Reduced:	FN5O6C27H32 (1)
Stoich.:	AB5C6D27E32 (1)
Weight, g/mol:	557.281361
ΔH_f, kcal/mol:	-210.93
Dipole, Da:	5.87
IP(EA), eV:	-9.18(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[1-(cyclopropylmethoxy)-3-(difluoromethyl)cyclohexa-2,4-dien-1-yl]-N-[(1R,2R,4S)-4-[(2-methoxyacetyl)amino]-2-methylcyclohexyl]-6-methyl-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=CC2=C(N1C(=O)N[C@H]3CCN(C[C@@H]3O)C(=O)[C@H](C)O)C(=NC=N2)C4=CC(=C(C=C4OCC5CC5)OC)F

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=CC2=C(N1C(=O)N[C@H]3CCN(C[C@@H]3O)C(=O)[C@H](C)O)C(=NC=N2)C4=CC(=C(C=C4OCC5CC5)OC)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):