Geometry & MOs

Info

ID:

128230

PubChem CID:

51036810

Reduced:

SN6O7C47H60 (1)

Stoich.:

AB6C7D47E60 (1)

Weight, g/mol:

643.09321

ΔHf, kcal/mol:

-225.72

Dipole, Da:

7.43

IP(EA), eV:

 -8.42(-0.85)

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]-[(2-carbamoyl-3-methyl-5-nitroimidazol-4-yl)methyl]-dimethylazanium

Drug info:

PubChemData

Smile

CC(C)C1=NC(=CS1)C(=O)N2CCOC3(C2)CCN(CC3)CCC4=CC(=CC=C4)CCOCCC(=O)N(CCNCCC5=C6C(=C(C=C5)O)NC(=O)CO6)CC7=CC=CC=C7

DOS

IR

Vibrations