Geometry & MOs

Info

ID:	40675
PubChem CID:	8144506
Reduced:	SO2N4C17H25 (1)
Stoich.:	AB2C4D17E25 (1)
Weight, g/mol:	389.156184
ΔH_f, kcal/mol:	-0.33
Dipole, Da:	6.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.806745
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C2=NN(C(=S)N2CCOC)C[NH+]3CCOCC3

DOS

IR

Vibrations