Geometry & MOs

Info

ID:	419222
PubChem CID:	135107764
Reduced:	O5N6C32H42 (1)
Stoich.:	A5B6C32D42 (1)
Weight, g/mol:	367.134362
ΔH_f, kcal/mol:	-162.8
Dipole, Da:	5.87
IP(EA), eV:	-8.6(-0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone

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

C[C@@H]1CC[C@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](NC(=O)C1)CC3=CNC4=CC=CC=C43)NC(=O)CC5=CC(=NO5)C)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

C[C@@H]1CC[C@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](NC(=O)C1)CC3=CNC4=CC=CC=C43)NC(=O)CC5=CC(=NO5)C)C(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):