Geometry & MOs

Info

ID:	298683
PubChem CID:	117653892
Reduced:	NO4C31H55 (1)
Stoich.:	AB4C31D55 (1)
Weight, g/mol:	582.222466
ΔH_f, kcal/mol:	-241.25
Dipole, Da:	7.0
IP(EA), eV:	-9.8(0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-N-pyridin-4-yl-5-(3-sulfinylpropoxy)pyrimidin-4-amine;methane

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

CCCCCCCCCCCCC/C=C\[C@H]([C@@](C(C)C)(C(=O)O)N=C1C[C@@H]2C[C@H]([C@]1(C)O)C2(C)C)O

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

CCCCCCCCCCCCC/C=C\[C@H]([C@@](C(C)C)(C(=O)O)N=C1C[C@@H]2C[C@H]([C@]1(C)O)C2(C)C)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):