Geometry & MOs

Info

ID:	41414
PubChem CID:	8145839
Reduced:	ClS2N4C14H18 (1)
Stoich.:	AB2C4D14E18 (1)
Weight, g/mol:	384.056008
ΔH_f, kcal/mol:	84.99
Dipole, Da:	9.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.783090
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=NN(C(=S)S1)C[NH+]2CCN(CC2)C3=CC(=CC=C3)Cl

DOS

IR

Vibrations