Geometry & MOs

Info

ID:	41837
PubChem CID:	8147220
Reduced:	OSN3C24H26 (1)
Stoich.:	ABC3D24E26 (1)
Weight, g/mol:	403.171834
ΔH_f, kcal/mol:	52.92
Dipole, Da:	9.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.794622
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-1-[[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]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)C4=CC=CS4

DOS

IR

Vibrations