Geometry & MOs

Info

ID:	449289
PubChem CID:	135297430
Reduced:	F2O3N4C30H38 (1)
Stoich.:	A2B3C4D30E38 (1)
Weight, g/mol:	502.229266
ΔH_f, kcal/mol:	-169.73
Dipole, Da:	9.18
IP(EA), eV:	-9.7(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,8R)-5-(2,6-difluorophenyl)-1-[6-[5-[(2S)-2-methoxypropyl]-1H-1,2,4-triazol-3-yl]pyridin-2-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene

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

CCC(C)C1=CC(=NN=C1[C@@](C)(CC(C)(C)C)C2=CC=CC(=N2)C(=O)NC(CO)CO)C3=C(C=CC=C3F)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

CCC(C)C1=CC(=NN=C1[C@@](C)(CC(C)(C)C)C2=CC=CC(=N2)C(=O)NC(CO)CO)C3=C(C=CC=C3F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):