Geometry & MOs

Info

ID:	66433
PubChem CID:	46504563
Reduced:	BrN4O5C27H35 (1)
Stoich.:	AB4C5D27E35 (1)
Weight, g/mol:	637.18998
ΔH_f, kcal/mol:	-179.61
Dipole, Da:	4.49
IP(EA), eV:	-8.54(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-(4-benzylpiperazin-1-yl)propyl]-6-bromo-3-(2,4-dimethoxyphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide

Drug info:

PubChemData

Smile

CC1CC(CN(C1)CCCNC(=O)C2(C3=C(C=CC(=C3)Br)NC(=O)N2C4=C(C=C(C=C4)OC)OC)O)C

DOS

IR

Vibrations