Geometry & MOs

Info

ID:

128289

PubChem CID:

51037665

Reduced:

BrClO4N10H26C27 (1)

Stoich.:

ABC4D10E26F27 (1)

Weight, g/mol:

589.182702

ΔHf, kcal/mol:

106.98

Dipole, Da:

16.9

IP(EA), eV:

 -8.27(-2.45)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

(2-carbamoyl-3-methyl-5-nitroimidazol-4-yl)methyl-[(E)-4-[[4-(4-chloro-3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethylazanium

Drug info:

PubChemData

Smile

CN1C(=C(N=C1C(=O)N)[N+](=O)[O-])C[N+](C)(C)C/C=C/C(=O)NC2=NC=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)Cl)C#C.[Br-]

DOS

IR

Vibrations