Geometry & MOs

Info

ID:	443854
PubChem CID:	135260164
Reduced:	O3F5N6C31H31 (1)
Stoich.:	A3B5C6D31E31 (1)
Weight, g/mol:	663.182633
ΔH_f, kcal/mol:	-248.5
Dipole, Da:	4.9
IP(EA), eV:	-9.51(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,1-difluoro-2-methyl-1-[1-methyl-5-[6-methylsulfonyl-6-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]-4-phenylcyclohexa-1,3-dien-1-yl]pyrazol-3-yl]propan-2-ol

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)N(C(CC1=CC(=CC(=C1)F)F)C2=C(C=CC(=N2)C#CC(C)(C)O)C3=CC=CN4C3=NN=C4NCC(F)(F)F)C(=O)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)N(C(CC1=CC(=CC(=C1)F)F)C2=C(C=CC(=N2)C#CC(C)(C)O)C3=CC=CN4C3=NN=C4NCC(F)(F)F)C(=O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):