Geometry & MOs

Info

ID:	169503
PubChem CID:	75112837
Reduced:	Cl2F2N3O6H21C28 (1)
Stoich.:	A2B2C3D6E21F28 (1)
Weight, g/mol:	462.186732
ΔH_f, kcal/mol:	-234.82
Dipole, Da:	7.95
IP(EA), eV:	-9.16(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1H-imidazol-2-ylmethyl)-3-methyl-1-oxoisoquinoline-4-carboxamide

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

CC(=O)OC1C2=NN=C(N2C3=C(C=C(C=C3)Cl)C(O1)C4=C(C(=CC=C4)OC)Cl)C(COC(=O)C5=CC=CC=C5)(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

CC(=O)OC1C2=NN=C(N2C3=C(C=C(C=C3)Cl)C(O1)C4=C(C(=CC=C4)OC)Cl)C(COC(=O)C5=CC=CC=C5)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):