Geometry & MOs

Info

ID:

447495

PubChem CID:

135283346

Reduced:

N5O12C60H85 (1)

Stoich.:

A5B12C60D85 (1)

Weight, g/mol:

923.20818

ΔHf, kcal/mol:

-529.68

Dipole, Da:

7.85

IP(EA), eV:

 -8.68(-0.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[2-[2-[bis[2-[(2-chloroacetyl)amino]ethyl]amino]-2-oxoethoxy]ethoxy-ethylamino]-2-[[2-[[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]acetyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

C[C@@H](CCNCCN(CCNCC[C@H](C)C=C1C(=O)CC(CC1=O)(C)C)C(=O)COCCOCCNC(=O)CC[C@H](C(=O)OC(C)(C)C)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C=C5C(=O)CC(CC5=O)(C)C

DOS

IR

Vibrations