Geometry & MOs

Info

ID:

181904

PubChem CID:

76812707

Reduced:

ON5C27H34 (1)

Stoich.:

AB5C27D34 (1)

Weight, g/mol:

443.268511

ΔHf, kcal/mol:

42.19

Dipole, Da:

5.0

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.135634

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-(aminomethyl)phenyl]-3-phenyl-8-(1-propylpyrazol-4-yl)-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one

Drug info:

PubChemData

Smile

CCCN1C=C(C=N1)C2CNC(=O)C3C2NC(C(C3)C4=CC=CC=C4)C5=CC=C(C=C5)C[NH3+]

DOS

IR

Vibrations