Geometry & MOs

Info

ID:	40110
PubChem CID:	8143577
Reduced:	SN4C15H21 (1)
Stoich.:	AB4C15D21 (1)
Weight, g/mol:	386.149124
ΔH_f, kcal/mol:	76.52
Dipole, Da:	4.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.808224
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(4-propan-2-ylphenyl)tetrazol-2-yl]methyl]-1H-[1]benzofuro[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2C(=NN(C2=S)C[NH+]3CCCC3)C

DOS

IR

Vibrations