Geometry & MOs

Info

ID:	41835
PubChem CID:	8147213
Reduced:	OSN3C23H24 (1)
Stoich.:	ABC3D23E24 (1)
Weight, g/mol:	403.171834
ΔH_f, kcal/mol:	59.46
Dipole, Da:	8.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.775866
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-1-[[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]ethyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

CC(C)C1=CC=C(C=C1)[C@H](C2=CC=CS2)[NH2+]CC3=NC(=O)C4=CC=CC=C4N3

DOS

IR

Vibrations