Geometry & MOs

Info

ID:	434645
PubChem CID:	135175399
Reduced:	BrF2N3O4C33H36 (1)
Stoich.:	AB2C3D4E33F36 (1)
Weight, g/mol:	502.15157
ΔH_f, kcal/mol:	-223.31
Dipole, Da:	7.22
IP(EA), eV:	-8.91(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-(6-ethoxypyridin-3-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate

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

C1CCC(C1)OC2=CC3=C(C=C2)C=C(C=C3)[C@H](C(=O)N[C@@H](C(=O)N4C5CCC4CC(C5)N)C(C6=CC=C(C=C6)Br)(F)F)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

C1CCC(C1)OC2=CC3=C(C=C2)C=C(C=C3)[C@H](C(=O)N[C@@H](C(=O)N4C5CCC4CC(C5)N)C(C6=CC=C(C=C6)Br)(F)F)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):