Geometry & MOs

Info

ID:	313720
PubChem CID:	126617328
Reduced:	SO2N7C25H29 (1)
Stoich.:	AB2C7D25E29 (1)
Weight, g/mol:	401.196408
ΔH_f, kcal/mol:	40.88
Dipole, Da:	7.76
IP(EA), eV:	-8.67(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-1-yl]-1H-pyrido[3,4-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CN1CCN(CC1)CCNC2=NC(=CS2)C3=NC=CC4=C3NC(=NC4=O)COCC5=CC=CC=C5

DOS

IR

Vibrations