Geometry & MOs

Info

ID:	43323
PubChem CID:	10321127
Reduced:	O5H26C28 (1)
Stoich.:	A5B26C28 (1)
Weight, g/mol:	442.210387
ΔH_f, kcal/mol:	-136.94
Dipole, Da:	5.18
IP(EA), eV:	-9.62(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-(1-aminoethyl)-4-methoxyphenyl]-5,7-dihydroxy-8-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]-4a,8a-dihydrochromen-4-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

CCOC(=O)[C@H](C1=CC=CC=C1)OC(=O)[C@H]2[C@H]([C@@H](CC2=O)C3=CC=CC=C3)C4=CC=CC=C4

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

CCOC(=O)[C@H](C1=CC=CC=C1)OC(=O)[C@H]2[C@H]([C@@H](CC2=O)C3=CC=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):