Geometry & MOs

Info

ID:

427269

PubChem CID:

135156557

Reduced:

Cl2N3O4H27C34 (1)

Stoich.:

A2B3C4D27E34 (1)

Weight, g/mol:

707.322003

ΔHf, kcal/mol:

-28.58

Dipole, Da:

2.96

IP(EA), eV:

 -9.29(-1.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,2S)-2-[[7-cyano-2-[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]-methylamino]cyclopentane-1-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1C2=NC3=C(O2)C(=CC(=C3)CN4CCC(C4)O)Cl)C5=C(C(=CC=C5)C6=NC7=C(O6)C(=CC(=C7)C=O)Cl)C

DOS

IR

Vibrations