Geometry & MOs

Info

ID:	312026
PubChem CID:	126601969
Reduced:	BrNO5C32H42 (1)
Stoich.:	ABC5D32E42 (1)
Weight, g/mol:	601.26398
ΔH_f, kcal/mol:	-210.58
Dipole, Da:	3.89
IP(EA), eV:	-8.36(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[5-[4-[2-(2,4-difluorophenyl)ethoxy]phenyl]-4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethylpyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

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(=C(C(=N1)/C=C/CC2CCOCC2)Br)C3=CC4=C(C=C3)OCCC4)[C@@H](C(=O)OC(C)C)OC(C)(C)C

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(=C(C(=N1)/C=C/CC2CCOCC2)Br)C3=CC4=C(C=C3)OCCC4)[C@@H](C(=O)OC(C)C)OC(C)(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):