Geometry & MOs

Info

ID:	313533
PubChem CID:	126615490
Reduced:	N2O3F7H31C32 (1)
Stoich.:	A2B3C7D31E32 (1)
Weight, g/mol:	680.28489
ΔH_f, kcal/mol:	-452.14
Dipole, Da:	7.9
IP(EA), eV:	-8.89(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[4-[5-[[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-4-(4-fluoro-2-methylphenyl)pyridin-2-yl]cyclohexyl]propanoate

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(C=CC(=C1)F)C2=CC(=NC=C2NCC(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4CCC(CC4)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

CC1=C(C=CC(=C1)F)C2=CC(=NC=C2NCC(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4CCC(CC4)C(=O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):