Geometry & MOs

Info

ID:	317430
PubChem CID:	126637618
Reduced:	ClN5O8C33H40 (1)
Stoich.:	AB5C8D33E40 (1)
Weight, g/mol:	589.290034
ΔH_f, kcal/mol:	-300.1
Dipole, Da:	6.33
IP(EA), eV:	-9.08(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[7-[5-[(4-ethylquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

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

CC(C)(C)OC(=O)N(C1=NC=NC2=C1C=CN2[C@H]3[C@@H](C[C@H](O3)COC4=CC5=C(C=CC=N5)C(=C4)Cl)OC(C)(C)O)C(=O)OC(C)(C)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

CC(C)(C)OC(=O)N(C1=NC=NC2=C1C=CN2[C@H]3[C@@H](C[C@H](O3)COC4=CC5=C(C=CC=N5)C(=C4)Cl)OC(C)(C)O)C(=O)OC(C)(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):