Geometry & MOs

Info

ID:	180263
PubChem CID:	76605538
Reduced:	Si2O5C48H62 (1)
Stoich.:	A2B5C48D62 (1)
Weight, g/mol:	451.25834
ΔH_f, kcal/mol:	-209.49
Dipole, Da:	2.95
IP(EA), eV:	-9.17(-0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[3-(5-benzyl-7-cyano-4-oxo-2,3,4a,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-6-yl)cyclohexyl]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

CC1CC2(C(C2(C3C1(C4C=C(C(=O)C4(CC(=C3)COC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)O[Si](C)(C)C)C)O)C(=C)C)(C)C)O[Si](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

CC1CC2(C(C2(C3C1(C4C=C(C(=O)C4(CC(=C3)COC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)O[Si](C)(C)C)C)O)C(=C)C)(C)C)O[Si](C)(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):