Geometry & MOs

Info

ID:	443582
PubChem CID:	135259394
Reduced:	ClSN3O7C30H32 (1)
Stoich.:	ABC3D7E30F32 (1)
Weight, g/mol:	618.214821
ΔH_f, kcal/mol:	-256.46
Dipole, Da:	6.77
IP(EA), eV:	-8.96(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1-[2-[[(3aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-[2-(cyanomethyl)phenyl]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(SC2=C1C(=O)N(C(=O)N2CC(C3=CC=CC=C3Cl)OC4C[C@@H]5CC(CC5C4)O)C(C)(C)C(=O)O)C6=NC=CO6

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(SC2=C1C(=O)N(C(=O)N2CC(C3=CC=CC=C3Cl)OC4C[C@@H]5CC(CC5C4)O)C(C)(C)C(=O)O)C6=NC=CO6

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):