Geometry & MOs

Info

ID:	185274
PubChem CID:	77279716
Reduced:	ClO2N5C27H28 (1)
Stoich.:	AB2C5D27E28 (1)
Weight, g/mol:	497.074695
ΔH_f, kcal/mol:	0.44
Dipole, Da:	2.96
IP(EA), eV:	-8.73(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(4-aminoquinazolin-7-yl)methyl]-4-[5-(5-chlorothiophen-2-yl)thiophene-2-carbonyl]-3-methylpiperazin-2-one

Drug info:

PubChemData

Smile

COCCC1C(=O)N(CCN1CC2=NC=C3C=C(C=CC3=C2)Cl)CC4=CC5=NC=CC(=C5C=C4)N

DOS

IR

Vibrations