Geometry & MOs

Info

ID:	41719
PubChem CID:	8146932
Reduced:	ClON3C22H27 (1)
Stoich.:	ABC3D22E27 (1)
Weight, g/mol:	363.231063
ΔH_f, kcal/mol:	0.68
Dipole, Da:	8.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.765790
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-1-[[(1S)-2-methyl-1-(4-propylphenyl)propyl]amino]ethyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

CCCC1=CC=C(C=C1)[C@@H](C(C)C)[NH2+]CC2=NC(=O)C3=C(N2)C=C(C=C3)Cl

DOS

IR

Vibrations