Geometry & MOs

Info

ID:	41814
PubChem CID:	8147152
Reduced:	ON3C24H32 (1)
Stoich.:	AB3C24D32 (1)
Weight, g/mol:	377.246713
ΔH_f, kcal/mol:	-5.04
Dipole, Da:	10.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.790745
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H](C1=NC(=O)C2=CC=CC=C2N1)[NH2+][C@@H](C3=CC=C(C=C3)CC(C)C)C(C)C

DOS

IR

Vibrations