Geometry & MOs

Info

ID:

306984

PubChem CID:

125264563

Reduced:

ClN4O7C30H39 (1)

Stoich.:

AB4C7D30E39 (1)

Weight, g/mol:

418.12772

ΔHf, kcal/mol:

-239.68

Dipole, Da:

3.91

IP(EA), eV:

 -9.03(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-3-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enylidene]amino]-2-hydroxy-8-methoxy-2H-pyrimido[5,4-b]indol-4-one

Drug info:

PubChemData

Smile

CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@@H]1C(=O)OC)OC2=NC3=C(C=CC(=C3)OC)N=C2Cl)NC(=O)O[C@H]4C[C@H]4CCCC=C

DOS

IR

Vibrations