Geometry & MOs

Info

ID:	49808
PubChem CID:	11533860
Reduced:	F3N3H11C13 (2)
Stoich.:	A3B3C11D13 (2)
Weight, g/mol:	532.241214
ΔH_f, kcal/mol:	-210.74
Dipole, Da:	8.19
IP(EA), eV:	-8.48(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[1-[(Z)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-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

C1CNCC=C1C2=CNC3=C2C=C(C=C3)NC4=NC=C(C(=N4)NCC5=CC=CC=C5C(F)(F)F)C(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

C1CNCC=C1C2=CNC3=C2C=C(C=C3)NC4=NC=C(C(=N4)NCC5=CC=CC=C5C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):