Geometry & MOs

Info

ID:	440635
PubChem CID:	135230662
Reduced:	O5N7C28H31 (1)
Stoich.:	A5B7C28D31 (1)
Weight, g/mol:	561.229994
ΔH_f, kcal/mol:	-64.61
Dipole, Da:	6.31
IP(EA), eV:	-8.92(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2S,3R)-2-(3,4-difluorophenyl)-5-methyloxolan-3-yl]-3-[5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-2-phenylpyrazol-3-yl]urea

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]1[C@@H](CN(O1)CC2=CC=CO2)NC(=O)NC3=C(C(=NN3C4=CC=CC=C4)C5=CN(C(=O)C(=C5)C(=O)NC)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]1[C@@H](CN(O1)CC2=CC=CO2)NC(=O)NC3=C(C(=NN3C4=CC=CC=C4)C5=CN(C(=O)C(=C5)C(=O)NC)C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):