Geometry & MOs

Info

ID:

133668

PubChem CID:

51571442

Reduced:

O4N7H24C26 (1)

Stoich.:

A4B7C24D26 (1)

Weight, g/mol:

429.201219

ΔHf, kcal/mol:

38.17

Dipole, Da:

7.52

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.989535

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (3S)-3-[[(3-methyl-4-oxophthalazine-1-carbonyl)amino]carbamoyl]piperidine-1-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)N2C3=C(C=N2)C(=NC(=N3)N4C(=CC(=N4)C)NC(=O)C5=CC(=C(C=C5)OC)OC)[O-])C

DOS

IR

Vibrations