Geometry & MOs

Info

ID:	449341
PubChem CID:	135297771
Reduced:	OF2N6C26H28 (1)
Stoich.:	AB2C6D26E28 (1)
Weight, g/mol:	518.22418
ΔH_f, kcal/mol:	-7.12
Dipole, Da:	5.59
IP(EA), eV:	-9.23(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-[6-[3-(2,6-difluorophenyl)-5,6-diethyl-5,6,7,8-tetrahydrocinnolin-8-yl]pyridin-2-yl]-1H-1,2,4-triazol-5-yl]oxetan-3-ol

Drug info:

PubChemData

Smile

CCC(C)C1=CC(=NN=C1[C@](C)(C2=NC(=NC=C2)N3C=CC(=O)N3)C(C)C)C4=C(C=CC=C4F)F

DOS

IR

Vibrations