Geometry & MOs

Info

ID:	41771
PubChem CID:	8147063
Reduced:	ClON3C21H25 (1)
Stoich.:	ABC3D21E25 (1)
Weight, g/mol:	349.215413
ΔH_f, kcal/mol:	5.83
Dipole, Da:	9.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.768974
Charge, e:	0

Chem-info

IUPAC name:

2-[(1R)-1-[[(1S)-1-(4-ethylphenyl)-2-methylpropyl]amino]ethyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)[C@@H](C(C)C)[NH2+]CC2=NC(=O)C3=C(N2)C=C(C=C3)Cl

DOS

IR

Vibrations