Geometry & MOs

Info

ID:

435278

PubChem CID:

135187599

Reduced:

N4O5C34H42 (2)

Stoich.:

A4B5C34D42 (2)

Weight, g/mol:

308.152478

ΔHf, kcal/mol:

-344.45

Dipole, Da:

11.8

IP(EA), eV:

 -8.47(-1.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4aR,8aR)-2,5,5-trimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile

Drug info:

PubChemData

Smile

CCC1=CC(=CC=C1)N(CC)C(=O)CN2C3=CC=CC=C3C=C2C(=O)NC4CCC(CC4)C(=O)NCCCCCCCCNC(=O)CCOCCOCCNC(=O)C5=CC6=C(C=C5)C(=O)OC67C8=C(C=C(C=C8)N(C)C)OC9=C7C=CC(=C9)N(C)C

DOS

IR

Vibrations