Geometry & MOs

Info

ID:

128232

PubChem CID:

51036818

Reduced:

ClBr2O3N9H26C27 (1)

Stoich.:

AB2C3D9E26F27 (1)

Weight, g/mol:

638.10305

ΔHf, kcal/mol:

155.4

Dipole, Da:

13.05

IP(EA), eV:

 -8.58(-1.9)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

[(E)-4-[[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitro-2-prop-1-ynylimidazol-4-yl)methyl]azanium

Drug info:

PubChemData

Smile

CC#CC1=NC(=C(N1C)C[N+](C)(C)C/C=C/C(=O)NC2=NC=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)Br)Cl)[N+](=O)[O-].[Br-]

DOS

IR

Vibrations