Geometry & MOs

Info

ID:	310035
PubChem CID:	126573025
Reduced:	N3O3C39H53 (1)
Stoich.:	A3B3C39D53 (1)
Weight, g/mol:	601.367971
ΔH_f, kcal/mol:	-140.28
Dipole, Da:	6.91
IP(EA), eV:	-8.47(-0.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(5-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-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=CC(=C(C(=C1)C)CN2CCC3=C(C2)C=CC(=C3)C4=C(N=C(C(=C4N5CCC(CC5)(C)C)[C@@H](C(=O)O)OC(C)(C)C)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=CC(=C(C(=C1)C)CN2CCC3=C(C2)C=CC(=C3)C4=C(N=C(C(=C4N5CCC(CC5)(C)C)[C@@H](C(=O)O)OC(C)(C)C)C)C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):