Geometry & MOs

Info

ID:	121857
PubChem CID:	50784334
Reduced:	ClO2N6H25C27 (1)
Stoich.:	AB2C6D25E27 (1)
Weight, g/mol:	510.237939
ΔH_f, kcal/mol:	45.17
Dipole, Da:	9.24
IP(EA), eV:	-8.63(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2-ethoxyphenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)Cl)NC(=O)CCCN2C(=O)C3=C(N(N=C3C(=N2)C)C4=CC=CC=C4)N5C=CC=C5

DOS

IR

Vibrations