Geometry & MOs

Info

ID:

192844

PubChem CID:

78319269

Reduced:

NOC12H15 (2)

Stoich.:

ABC12D15 (2)

Weight, g/mol:

963.350503

ΔHf, kcal/mol:

-39.01

Dipole, Da:

1.79

IP(EA), eV:

 -8.03(-0.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[1-[2-borono-4-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-oxobutoxy]phenyl]ethylideneamino]ethylamino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CN1C2=C(C=C(C=C2)OCCC3CCN(CC3)CC4=CC=CC=C4)C=C1CO

DOS

IR

Vibrations