Geometry & MOs

Info

ID:

57071

PubChem CID:

22395298

Reduced:

BrO6N12C31H35 (1)

Stoich.:

AB6C12D31E35 (1)

Weight, g/mol:

626.259275

ΔHf, kcal/mol:

-117.96

Dipole, Da:

5.75

IP(EA), eV:

 -8.26(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-amino-N-[5-[[5-[[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride

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

DOS

IR

Vibrations