Geometry & MOs

Info

ID:	310036
PubChem CID:	126573029
Reduced:	FN3O3C37H48 (1)
Stoich.:	AB3C3D37E48 (1)
Weight, g/mol:	621.313348
ΔH_f, kcal/mol:	-163.54
Dipole, Da:	4.93
IP(EA), eV:	-8.53(-0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[5-[2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-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=C1)F)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

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=C1)F)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

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):