Geometry & MOs

Info

ID:	437199
PubChem CID:	135215772
Reduced:	OF6N6H26C29 (1)
Stoich.:	AB6C6D26E29 (1)
Weight, g/mol:	662.244008
ΔH_f, kcal/mol:	-229.64
Dipole, Da:	3.76
IP(EA), eV:	-9.56(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2Z,4Z)-6-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]pyridin-3-yl]-3-fluoro-2-methylhepta-2,4,6-trienamide

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

C1CNCC2=C1C(=NN2CC(=O)N[C@@H](CC3=CC(=CC(=C3)F)F)C4=C(C=CC=N4)C5=CC(=C(C=C5)F)CN)C(F)(F)F

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

C1CNCC2=C1C(=NN2CC(=O)N[C@@H](CC3=CC(=CC(=C3)F)F)C4=C(C=CC=N4)C5=CC(=C(C=C5)F)CN)C(F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):