Geometry & MOs

Info

ID:	41877
PubChem CID:	8147599
Reduced:	ON3C24H32 (1)
Stoich.:	AB3C24D32 (1)
Weight, g/mol:	377.246713
ΔH_f, kcal/mol:	2.38
Dipole, Da:	14.21
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.763741
Charge, e:	0

Chem-info

IUPAC name:

2-[(1R)-1-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]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)C(C)(C)C)C(C)C

DOS

IR

Vibrations