Geometry & MOs

Info

ID:	449334
PubChem CID:	135297747
Reduced:	OF2N7C27H29 (1)
Stoich.:	AB2C7D27E29 (1)
Weight, g/mol:	537.291532
ΔH_f, kcal/mol:	-6.22
Dipole, Da:	3.75
IP(EA), eV:	-9.82(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[4-[2-[6-(2,6-difluorophenyl)-4-propylpyridazin-3-yl]-3,3-dimethylbutan-2-yl]pyrimidin-2-yl]piperidin-1-yl]-2-hydroxyethanone

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

CCC1C2=CC(=NN=C2[C@](C1(C)C)(C)C3=NC(=NC=C3)C4=NNC(=N4)C(C)(C)O)C5=C(C=CC=C5F)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

CCC1C2=CC(=NN=C2[C@](C1(C)C)(C)C3=NC(=NC=C3)C4=NNC(=N4)C(C)(C)O)C5=C(C=CC=C5F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):