Geometry & MOs

Info

ID:	169845
PubChem CID:	75156752
Reduced:	ClFO3N4H24C27 (1)
Stoich.:	ABC3D4E24F27 (1)
Weight, g/mol:	599.394774
ΔH_f, kcal/mol:	-52.99
Dipole, Da:	5.94
IP(EA), eV:	-8.4(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-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

C1CN(CCN1C2=CC=C(C=C2)F)C(=O)C[N+]3=C4C=CC=CC4=[N+](C(=O)C3=O)CC5=CC=C(C=C5)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

C1CN(CCN1C2=CC=C(C=C2)F)C(=O)C[N+]3=C4C=CC=CC4=[N+](C(=O)C3=O)CC5=CC=C(C=C5)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):