Geometry & MOs

Info

ID:	437468
PubChem CID:	135226393
Reduced:	ClF2N3O3H24C29 (1)
Stoich.:	AB2C3D3E24F29 (1)
Weight, g/mol:	641.298662
ΔH_f, kcal/mol:	-121.2
Dipole, Da:	6.39
IP(EA), eV:	-8.86(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[5-[2-[4-(cyanomethyl)piperazin-1-yl]pyrimidin-5-yl]-4-methyl-2-phenylpyrazol-3-yl]-3-[(4R,5S)-5-(2-fluoropyridin-4-yl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-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

CC(=O)C1=NN(C2=CC=CC=C21)CC(=O)[C@@H]3C[C@@H](C[C@@H]3C(=O)NC4=CC=CC(=C4F)C5=CC=CC=C5Cl)F

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

CC(=O)C1=NN(C2=CC=CC=C21)CC(=O)[C@@H]3C[C@@H](C[C@@H]3C(=O)NC4=CC=CC(=C4F)C5=CC=CC=C5Cl)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):