Geometry & MOs

Info

ID:	41179
PubChem CID:	8145407
Reduced:	N3C28H41 (1)
Stoich.:	A3B28C41 (1)
Weight, g/mol:	404.105545
ΔH_f, kcal/mol:	71.35
Dipole, Da:	4.73
IP(EA), eV:	-8.14(0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1H-[1]benzofuro[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C[C@]12CCCC[C@@H]1CC[C@H]3[C@H]2CC[C@]\4([C@H]3CC/C4=N/N=C\C5=CC=C(C=C5)N(C)C)C

DOS

IR

Vibrations