Geometry & MOs

Info

ID:	313737
PubChem CID:	126617368
Reduced:	SO3N5C21H21 (1)
Stoich.:	AB3C5D21E21 (1)
Weight, g/mol:	338.068287
ΔH_f, kcal/mol:	-23.87
Dipole, Da:	10.2
IP(EA), eV:	-8.87(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-[3-amino-4-(3-chlorophenyl)pyrazol-1-yl]-1H-pyrido[3,4-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)OCC2=NC(=O)C3=C(N2)C(=NC=C3)C4=CSC(=N4)NCCO)C

DOS

IR

Vibrations