Geometry & MOs

Info

ID:	228033
PubChem CID:	87563255
Reduced:	NOC15H21 (1)
Stoich.:	ABC15D21 (1)
Weight, g/mol:	742.245071
ΔH_f, kcal/mol:	-44.49
Dipole, Da:	4.36
IP(EA), eV:	-8.14(0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-hydroxy-2,6-dimethyl-4-[5-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]pyridazin-3-one;5-methoxy-2,6-dimethyl-4-[5-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]pyridazin-3-one

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

CCC1=CC2=C(C=C1CC=O)NCCC2(C)C

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

CCC1=CC2=C(C=C1CC=O)NCCC2(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):