Geometry & MOs

Info

ID:	40663
PubChem CID:	8144491
Reduced:	OSN3C22H22 (1)
Stoich.:	ABC3D22E22 (1)
Weight, g/mol:	375.140533
ΔH_f, kcal/mol:	60.6
Dipole, Da:	4.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.279961
Charge, e:	0

Chem-info

IUPAC name:

2-[[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)[C@@H](C2=CC=CS2)[NH2+]CC3=NC(=O)C4=CC=CC=C4N3

DOS

IR

Vibrations