Geometry & MOs

Info

ID:

128288

PubChem CID:

51037664

Reduced:

ClO3N10H24C27 (1)

Stoich.:

AB3C10D24E27 (1)

Weight, g/mol:

668.10104

ΔHf, kcal/mol:

203.29

Dipole, Da:

15.33

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.778783

Charge, e:

 0

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;bromide

Drug info:

PubChemData

Smile

CN1C(=C(N=C1C#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

DOS

IR

Vibrations