Geometry & MOs

Info

ID:	39986
PubChem CID:	8143352
Reduced:	ClO2N3H17C19 (1)
Stoich.:	AB2C3D17E19 (1)
Weight, g/mol:	353.093104
ΔH_f, kcal/mol:	26.36
Dipole, Da:	8.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.774461
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H](C1=CC=CC=C1Cl)[NH2+]CC2=NC(=O)C3=C(N2)C4=CC=CC=C4O3

DOS

IR

Vibrations