Geometry & MOs

Info

ID:

299274

PubChem CID:

117682416

Reduced:

NOH30C33 (2)

Stoich.:

ABC30D33 (2)

Weight, g/mol:

1695.170043

ΔHf, kcal/mol:

75.77

Dipole, Da:

0.65

IP(EA), eV:

 -7.69(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-[[5-[[2-[2,6-bis[(2-hydroxy-2,2-diphosphonoacetyl)oxycarbonylamino]hexanoylamino]-6-[(2-hydroxy-2,2-diphosphonoacetyl)oxycarbonylamino]hexanoyl]amino]-6-oxo-6-[2-[2-[2-[2-(4-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]hexyl]carbamoyloxy]-1-hydroxy-2-oxo-1-phosphonoethyl]phosphonic acid

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)N(C2=C3C=CC4=C5C3=C(C=CC5=C(C=C4)N(C6=CC=CC7=C6OC8=C(C=CC=C78)CC(C)(C)C)C9=CC(=CC(=C9)C)C)C=C2)C1=CC=CC2=C1OC1=C(C=CC=C21)CC(C)(C)C)C

DOS

IR

Vibrations