Geometry & MOs

Info

ID:	40095
PubChem CID:	8143554
Reduced:	O2N3H22C25 (1)
Stoich.:	A2B3C22D25 (1)
Weight, g/mol:	395.163377
ΔH_f, kcal/mol:	57.96
Dipole, Da:	10.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.790405
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)[C@H](C2=CC=CC=C2)[NH2+]CC3=NC(=O)C4=C(N3)C5=CC=CC=C5O4

DOS

IR

Vibrations