Geometry & MOs

Info

ID:

128231

PubChem CID:

51036817

Reduced:

BrClO4N10C25H25 (1)

Stoich.:

ABC4D10E25F25 (1)

Weight, g/mol:

719.01934

ΔHf, kcal/mol:

72.81

Dipole, Da:

11.72

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.786317

Charge, e:

 0

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;bromide

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)Br)Cl

DOS

IR

Vibrations