Geometry & MOs

Info

ID:	228707
PubChem CID:	87565580
Reduced:	N2O2F7H21C25 (1)
Stoich.:	A2B2C7D21E25 (1)
Weight, g/mol:	432.32396
ΔH_f, kcal/mol:	-390.79
Dipole, Da:	7.92
IP(EA), eV:	-9.57(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

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

C1=CC=C(C=C1)C(C(=O)N)N[C@@H](CCC2=CC=C(C=C2)C(F)(F)F)C3=CC(=C(C=C3)F)OC(F)(F)F

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

C1=CC=C(C=C1)C(C(=O)N)N[C@@H](CCC2=CC=C(C=C2)C(F)(F)F)C3=CC(=C(C=C3)F)OC(F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):