Geometry & MOs

Info

ID:	435386
PubChem CID:	135191345
Reduced:	OC7H13 (2)
Stoich.:	AB7C13 (2)
Weight, g/mol:	432.213696
ΔH_f, kcal/mol:	-119.96
Dipole, Da:	1.88
IP(EA), eV:	-10.45(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3aR,6aS)-5-[2-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-yl)methanone

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

CCCC(C)(C(C)OC(=O)C=C)C(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

CCCC(C)(C(C)OC(=O)C=C)C(C)(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):