Geometry & MOs

Info

ID:	227791
PubChem CID:	87562493
Reduced:	SN3O3F4H15C18 (1)
Stoich.:	AB3C3D4E15F18 (1)
Weight, g/mol:	1017.488373
ΔH_f, kcal/mol:	-230.03
Dipole, Da:	12.28
IP(EA), eV:	-8.88(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide

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@@](CNC1=CC(=C(C=C1)C#N)C(F)(F)F)(C(=O)S(=O)(=O)C2=CC=C(C=C2)F)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@@](CNC1=CC(=C(C=C1)C#N)C(F)(F)F)(C(=O)S(=O)(=O)C2=CC=C(C=C2)F)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):