Geometry & MOs

Info

ID:	302632
PubChem CID:	124385473
Reduced:	N4O5C30H48 (1)
Stoich.:	A4B5C30D48 (1)
Weight, g/mol:	451.235873
ΔH_f, kcal/mol:	-282.56
Dipole, Da:	4.48
IP(EA), eV:	-9.24(0.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-[(1R,4aR,8aR)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-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

CC1=CC=C(C=C1)CNC(=O)[C@H](C(C)C)NC(=O)C2CCN(CC2)C(=O)[C@@H](CC(C)C)NC(=O)OC(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)CNC(=O)[C@H](C(C)C)NC(=O)C2CCN(CC2)C(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):