Geometry & MOs

Info

ID:	443602
PubChem CID:	135259449
Reduced:	SN3O7C31H37 (1)
Stoich.:	AB3C7D31E37 (1)
Weight, g/mol:	591.203922
ΔH_f, kcal/mol:	-247.24
Dipole, Da:	5.53
IP(EA), eV:	-8.84(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1-[2-[[(2S,3aR,6aS)-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

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(SC(=C1C(=O)N(C)C(C)(C)C(=O)O)N(CC(C2=CC=CC=C2)OC3CC4CC(CC4C3)O)C=O)C5=NC=CO5

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(SC(=C1C(=O)N(C)C(C)(C)C(=O)O)N(CC(C2=CC=CC=C2)OC3CC4CC(CC4C3)O)C=O)C5=NC=CO5

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):