Geometry & MOs

Info

ID:

128218

PubChem CID:

51036002

Reduced:

Cl2O3N9C26H28 (1)

Stoich.:

A2B3C9D26E28 (1)

Weight, g/mol:

703.04364

ΔHf, kcal/mol:

103.06

Dipole, Da:

24.27

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.857561

Charge, e:

 0

Chem-info

IUPAC name:

[(E)-4-[[4-(3,4-dichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]but-2-enoyl]-dimethyl-[[3-methyl-5-nitro-2-(trifluoromethyl)imidazol-4-yl]methyl]azanium;bromide

Drug info:

PubChemData

Smile

CCC1=NC(=C(N1C)C[N+](C)(C)C/C=C/C(=O)NC2=NC=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)Cl)Cl)[N+](=O)[O-]

DOS

IR

Vibrations