Geometry & MOs

Info

ID:	436654
PubChem CID:	135206637
Reduced:	ClN3O4C39H52 (1)
Stoich.:	AB3C4D39E52 (1)
Weight, g/mol:	750.42757
ΔH_f, kcal/mol:	-164.15
Dipole, Da:	9.42
IP(EA), eV:	-8.33(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-[(3-phenylpropylamino)methyl]pyridin-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(=CC=C1)Cl)CN2CCC3=C(C2)C=CC(=C3)C4=C(C(=CN=C4CO)[C@@H](C(=O)OC(C)C)OC(C)(C)C)N5CCC(CC5)(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(=CC=C1)Cl)CN2CCC3=C(C2)C=CC(=C3)C4=C(C(=CN=C4CO)[C@@H](C(=O)OC(C)C)OC(C)(C)C)N5CCC(CC5)(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):