Geometry & MOs

Info

ID:	61249
PubChem CID:	26707413
Reduced:	ClO2N6H23C24 (1)
Stoich.:	AB2C6D23E24 (1)
Weight, g/mol:	486.157102
ΔH_f, kcal/mol:	36.76
Dipole, Da:	10.48
IP(EA), eV:	-9.3(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(benzotriazol-1-ylmethyl)-N-[(7-chloro-4-oxo-1H-quinazolin-2-yl)methyl]-N-propylbenzamide

Drug info:

PubChemData

Smile

CCCN(CC1=NC(=O)C2=C(N1)C=C(C=C2)Cl)C(=O)/C=C/C3=CN(N=N3)CC4=CC=CC=C4

DOS

IR

Vibrations