Geometry & MOs

Info

ID:

57070

PubChem CID:

22395297

Reduced:

BrClO6N12C31H36 (1)

Stoich.:

ABC6D12E31F36 (1)

Weight, g/mol:

750.19859

ΔHf, kcal/mol:

-146.95

Dipole, Da:

6.73

IP(EA), eV:

 -9.13(-0.97)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-N-(2-bromoprop-2-enoyl)-2-N-[5-[[5-[[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2,4-dicarboxamide

Drug info:

PubChemData

Smile

CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NC4=CN(C(=C4)C(=O)NCCN=C(N)N)C)C)C)C(=O)NC(=O)C(=C)Br.Cl

DOS

IR

Vibrations