Geometry & MOs

Info

ID:	41412
PubChem CID:	8145835
Reduced:	ClSN5C21H25 (1)
Stoich.:	ABC5D21E25 (1)
Weight, g/mol:	384.056008
ΔH_f, kcal/mol:	103.58
Dipole, Da:	6.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.801825
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-1-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylethyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

CC1=NN(C(=S)N1CC2=CC=CC=C2)C[NH+]3CCN(CC3)C4=CC(=CC=C4)Cl

DOS

IR

Vibrations