Geometry & MOs

Info

ID:

124967

PubChem CID:

50905709

Reduced:

N12O16C69H120 (1)

Stoich.:

A12B16C69D120 (1)

Weight, g/mol:

444.146537

ΔHf, kcal/mol:

-814.78

Dipole, Da:

15.84

IP(EA), eV:

 -9.0(0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one

Drug info:

PubChemData

Smile

CC[C@H]1C(=O)N2CC(C[C@@H]2C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CO)C)OCCOC(=O)N3CCCCC3

DOS

IR

Vibrations