Geometry & MOs

Info

ID:	317410
PubChem CID:	126637348
Reduced:	ClO4N5C22H22 (1)
Stoich.:	AB4C5D22E22 (1)
Weight, g/mol:	548.153908
ΔH_f, kcal/mol:	-81.8
Dipole, Da:	2.07
IP(EA), eV:	-8.73(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-chloro-2-[1-[(13S)-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-2-oxopyridin-4-yl]benzonitrile

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

COC1=NC=NC2=C1C=CN2[C@@H]3C[C@@H]([C@H]([C@H]3O)O)COC4=CC5=NC(=C(C=C5C=C4)Cl)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

COC1=NC=NC2=C1C=CN2[C@@H]3C[C@@H]([C@H]([C@H]3O)O)COC4=CC5=NC(=C(C=C5C=C4)Cl)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):