Geometry & MOs

Info

ID:	82105
PubChem CID:	49855609
Reduced:	ClO2N5H26C27 (1)
Stoich.:	AB2C5D26E27 (1)
Weight, g/mol:	485.161853
ΔH_f, kcal/mol:	21.98
Dipole, Da:	7.61
IP(EA), eV:	-8.51(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[but-3-ynyl-[(7-chloro-3-methyl-4-oxoquinazolin-6-yl)methyl]amino]-N-(pyridin-3-ylmethyl)benzamide

Drug info:

PubChemData

Smile

CN1C=NC2=C(C1=O)C=C(C(=C2)Cl)CN(CC3CC3)C4=CC=C(C=C4)C(=O)NCC5=CN=CC=C5

DOS

IR

Vibrations