Geometry & MOs

Info

ID:	41401
PubChem CID:	8145815
Reduced:	ClN4O4H17C19 (1)
Stoich.:	AB4C4D17E19 (1)
Weight, g/mol:	404.001386
ΔH_f, kcal/mol:	-17.44
Dipole, Da:	4.86
IP(EA), eV:	-8.48(-2.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-chloro-2-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

C1CN(CCN1CN2C(=O)C3=C(C2=O)C(=CC=C3)[N+](=O)[O-])C4=CC(=CC=C4)Cl

DOS

IR

Vibrations