Geometry & MOs

Info

ID:	437453
PubChem CID:	135226316
Reduced:	F2O4N7C31H33 (1)
Stoich.:	A2B4C7D31E33 (1)
Weight, g/mol:	639.232948
ΔH_f, kcal/mol:	-122.79
Dipole, Da:	7.92
IP(EA), eV:	-8.77(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(4R,5S)-5-(2-fluoropyridin-4-yl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-2-phenyl-5-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-b]pyridin-5-yl]pyrazol-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

CC1=C(N(N=C1C2=CN=C(N=C2)N3CC(C3)O)C4=CC=CC=C4)NC(=O)N[C@@H]5C[C@H](O[C@H]5C6=CC(=C(C=C6)F)F)CCOC

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

CC1=C(N(N=C1C2=CN=C(N=C2)N3CC(C3)O)C4=CC=CC=C4)NC(=O)N[C@@H]5C[C@H](O[C@H]5C6=CC(=C(C=C6)F)F)CCOC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):