Geometry & MOs

Info

ID:	302385
PubChem CID:	124361546
Reduced:	N3O6C29H37 (1)
Stoich.:	A3B6C29D37 (1)
Weight, g/mol:	515.267173
ΔH_f, kcal/mol:	-254.4
Dipole, Da:	5.11
IP(EA), eV:	-9.26(-0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-4,8-dimethyl-7-[(E)-3-phenylprop-2-enoxy]chromen-2-one

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

CC(C)(C)OC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N2CCC(CC2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O

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

CC(C)(C)OC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N2CCC(CC2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):