Geometry & MOs

Info

ID:	227504
PubChem CID:	87561881
Reduced:	SN3O7C25H33 (1)
Stoich.:	AB3C7D25E33 (1)
Weight, g/mol:	519.203922
ΔH_f, kcal/mol:	-263.06
Dipole, Da:	5.84
IP(EA), eV:	-9.17(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,4S)-2-tert-butyl-4-[5-methyl-6-[4-[(2-oxo-1,3,2-dioxathian-5-yl)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic 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(N=CN=C1O[C@@H]2CCN([C@@H](C2)C(C)(C)C)C(=O)O)OC3=CC=C(C=C3)CC4COS(=O)OC4

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(N=CN=C1O[C@@H]2CCN([C@@H](C2)C(C)(C)C)C(=O)O)OC3=CC=C(C=C3)CC4COS(=O)OC4

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):