Geometry & MOs

Info

ID:	437511
PubChem CID:	135226436
Reduced:	F2O4N7H27C29 (1)
Stoich.:	A2B4C7D27E29 (1)
Weight, g/mol:	603.288178
ΔH_f, kcal/mol:	-87.69
Dipole, Da:	7.41
IP(EA), eV:	-9.01(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[4-methyl-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-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

CCN1C[C@H]([C@@H](O1)C2=CC(=C(C=C2)F)F)NC(=O)NC3=C(C(=NN3C4=CC=CC=C4)C5=CC6=C(N=C5)N(C(=O)O6)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

CCN1C[C@H]([C@@H](O1)C2=CC(=C(C=C2)F)F)NC(=O)NC3=C(C(=NN3C4=CC=CC=C4)C5=CC6=C(N=C5)N(C(=O)O6)C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):