Geometry & MOs

Info

ID:	313506
PubChem CID:	126615181
Reduced:	FN3O5C36H40 (1)
Stoich.:	AB3C5D36E40 (1)
Weight, g/mol:	613.2952
ΔH_f, kcal/mol:	-209.79
Dipole, Da:	6.88
IP(EA), eV:	-8.58(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl 2-[1-[6-ethoxy-1-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]azetidin-3-yl]acetate

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

CCOC1=CC2=C(C=C1)[C@@H](N(CC2)C(=O)N3CC(C3)CC(=O)OCC4=CC=CC=C4)C(=O)NC5=CC6=C(C(=C5)F)C(CC6)(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

CCOC1=CC2=C(C=C1)[C@@H](N(CC2)C(=O)N3CC(C3)CC(=O)OCC4=CC=CC=C4)C(=O)NC5=CC6=C(C(=C5)F)C(CC6)(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):