Geometry & MOs

Info

ID:	440551
PubChem CID:	135230548
Reduced:	O5N6C29H38 (1)
Stoich.:	A5B6C29D38 (1)
Weight, g/mol:	553.281281
ΔH_f, kcal/mol:	-140.81
Dipole, Da:	6.41
IP(EA), eV:	-9.09(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(4R,5S)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[5-(3-hydroxy-4-methylpiperazin-1-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](CC(O1)CCOC)NC(=O)NC2=C(C(=NN2C3=CC=CC=C3)C4=CN=C(N=C4)COC(=O)C(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]1[C@@H](CC(O1)CCOC)NC(=O)NC2=C(C(=NN2C3=CC=CC=C3)C4=CN=C(N=C4)COC(=O)C(C)(C)C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):