Geometry & MOs

Info

ID:	311691
PubChem CID:	126596877
Reduced:	ClFO4N5H27C29 (1)
Stoich.:	ABC4D5E27F29 (1)
Weight, g/mol:	551.163377
ΔH_f, kcal/mol:	-137.74
Dipole, Da:	6.43
IP(EA), eV:	-9.34(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

16-(2-carbazol-9-yl-3-cyanophenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),7,12,14(19),15,17-octaene-6-carbonitrile

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

C[C@@H]1CCC[C@@H](C2=NC=CC(=C2)C3=C(C=C(C=C3)NC(=O)O)NC1=O)N4CCC(=CC4=O)C5=NC=CC(=C5F)Cl

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

C[C@@H]1CCC[C@@H](C2=NC=CC(=C2)C3=C(C=C(C=C3)NC(=O)O)NC1=O)N4CCC(=CC4=O)C5=NC=CC(=C5F)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):