Geometry & MOs

Info

ID:	336265
PubChem CID:	127255272
Reduced:	SN3O7C24H25 (1)
Stoich.:	AB3C7D24E25 (1)
Weight, g/mol:	379.200825
ΔH_f, kcal/mol:	-230.57
Dipole, Da:	5.76
IP(EA), eV:	-9.0(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-[2-(2,5-dimethylpyrrol-1-yl)acetyl]piperazin-1-yl]methyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

COC1=C(C2=C(C=C1)C3N(C(=O)C4=CC=CC=C4N3C2=O)CCC(=O)NC5CCS(=O)(=O)C5)OC

DOS

IR

Vibrations