Geometry & MOs

Info

ID:	446016
PubChem CID:	135271556
Reduced:	O5N8C17H22 (1)
Stoich.:	A5B8C17D22 (1)
Weight, g/mol:	551.229245
ΔH_f, kcal/mol:	-68.5
Dipole, Da:	11.16
IP(EA), eV:	-9.09(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-[6-(2-morpholin-4-ylethoxy)pyrido[3,4-d]pyrimidin-4-yl]oxyphenyl]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(C)C(=O)NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN=[N+]=[N-])OCC=C)O

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(C)C(=O)NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN=[N+]=[N-])OCC=C)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):