Geometry & MOs

Info

ID:	449333
PubChem CID:	135297695
Reduced:	FON2C14H15 (2)
Stoich.:	ABC2D14E15 (2)
Weight, g/mol:	505.240165
ΔH_f, kcal/mol:	-40.44
Dipole, Da:	6.78
IP(EA), eV:	-9.15(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[4-[(7S)-3-(2,6-difluorophenyl)-5-ethyl-6,6,7-trimethyl-5H-cyclopenta[c]pyridazin-7-yl]pyrimidin-2-yl]-1H-1,2,4-triazol-5-yl]propan-2-ol

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(C)[C@@]1(CCC(C2=CC(=NN=C21)C3=C(C=CC=C3F)F)C#C)/C(=C/N=C)/C=C(\C)/C(=O)NCCO

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(C)[C@@]1(CCC(C2=CC(=NN=C21)C3=C(C=CC=C3F)F)C#C)/C(=C/N=C)/C=C(\C)/C(=O)NCCO

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):