Geometry & MOs

Info

ID:	137204
PubChem CID:	52169005
Reduced:	ON4H16C18 (1)
Stoich.:	AB4C16D18 (1)
Weight, g/mol:	381.137179
ΔH_f, kcal/mol:	71.77
Dipole, Da:	3.27
IP(EA), eV:	-8.72(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[5-(furan-2-yl)-1,3-dimethylpyrazolo[4,3-d]pyrimidin-7-yl]sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

Drug info:

PubChemData

Smile

CC1=NN(C2=C1N=C(N=C2OC3=CC4=CC=CC=C4C=C3)C)C

DOS

IR

Vibrations