Geometry & MOs

Info

ID:	41775
PubChem CID:	8147092
Reduced:	SO2N3C23H26 (1)
Stoich.:	AB2C3D23E26 (1)
Weight, g/mol:	375.194677
ΔH_f, kcal/mol:	5.91
Dipole, Da:	9.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.866037
Charge, e:	0

Chem-info

IUPAC name:

2-[[[(1S)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-1H-[1]benzofuro[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)[C@H](C(C)C)[NH2+]CC2=NC3=C(C(=CS3)C4=CC=CO4)C(=O)N2

DOS

IR

Vibrations