Geometry & MOs

Info

ID:

223054

PubChem CID:

85334284

Reduced:

Br2F3N4O12C45H50 (1)

Stoich.:

A2B3C4D12E45F50 (1)

Weight, g/mol:

1055.67028

ΔHf, kcal/mol:

-608.79

Dipole, Da:

5.12

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.749003

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid

Drug info:

PubChemData

Smile

CC1(C2=C(C=C(C=C2)Br)[N+](=C1C=CC=CC=CC=C3C(C4=C(N3CCCC(=O)NC(CC(=O)O)C(=O)O)C=C(C=C4)Br)(C)C)CCCC(=O)NC(CC(=O)O)C(=O)O)C.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations