Geometry & MOs

Info

ID:	434340
PubChem CID:	135174712
Reduced:	NF2O3C21H39 (1)
Stoich.:	AB2C3D21E39 (1)
Weight, g/mol:	744.696876
ΔH_f, kcal/mol:	-287.93
Dipole, Da:	2.26
IP(EA), eV:	-8.53(1.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,4S)-2-tert-butyl-5-[(2R,3S,6S,7R)-7-[(1R,4R)-5-[(2R,3S)-3,6-dimethyl-6-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]heptan-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,6-dimethyloctan-2-yl]-2,5-diazabicyclo[2.2.1]heptane

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)N1CCC(CC1)OCC(CCOC2CC(C2)OC(C)(C)C)(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

CC(C)(C)N1CCC(CC1)OCC(CCOC2CC(C2)OC(C)(C)C)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):