Geometry & MOs

Info

ID:	328303
PubChem CID:	126700642
Reduced:	FO4N6H29C30 (1)
Stoich.:	AB4C6D29E30 (1)
Weight, g/mol:	513.217618
ΔH_f, kcal/mol:	-66.43
Dipole, Da:	9.57
IP(EA), eV:	-8.61(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-ethoxy-2-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]phenyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene

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

C[C@@H](C(=O)N)OC1=CC2=C3C(=C1)OCCCCN3C(=N2)C4=CC(=C(C=C4)C5=NN(C=N5)CC6=CC=C(C=C6)OC)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

C[C@@H](C(=O)N)OC1=CC2=C3C(=C1)OCCCCN3C(=N2)C4=CC(=C(C=C4)C5=NN(C=N5)CC6=CC=C(C=C6)OC)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):