Geometry & MOs

Info

ID:	311696
PubChem CID:	126596886
Reduced:	O5N8H32C33 (1)
Stoich.:	A5B8C32D33 (1)
Weight, g/mol:	567.194677
ΔH_f, kcal/mol:	-39.5
Dipole, Da:	3.06
IP(EA), eV:	-8.82(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

16-[5-cyano-2-(3-methyl-3,4-dihydrocarbazol-9-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-2,4(9),5,7,11,14(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)OC)N4CCC(=CC4=O)C5=C(C=CC6=C5NN=C6N)C#N

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)OC)N4CCC(=CC4=O)C5=C(C=CC6=C5NN=C6N)C#N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):