Geometry & MOs

Info

ID:	394648
PubChem CID:	135023394
Reduced:	O2N3F9H10C24 (1)
Stoich.:	A2B3C9D10E24 (1)
Weight, g/mol:	397.084967
ΔH_f, kcal/mol:	-326.2
Dipole, Da:	12.65
IP(EA), eV:	-8.73(-2.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,9R)-4-(2,3,4,5,6-pentafluorophenyl)-8-oxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-5,11,13,15-tetraen-3-ol

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[C@@H]2[C@H](C3=CC=CC=C31)N4C(=NN(C4=C5C(=C(C(=O)C(=C5F)F)F)F)C6=C(C(=C(C(=C6F)F)F)F)F)CO2

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[C@@H]2[C@H](C3=CC=CC=C31)N4C(=NN(C4=C5C(=C(C(=O)C(=C5F)F)F)F)C6=C(C(=C(C(=C6F)F)F)F)F)CO2

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):