Geometry & MOs

Info

ID:

315773

PubChem CID:

126628736

Reduced:

NO2H16C24 (2)

Stoich.:

AB2C16D24 (2)

Weight, g/mol:

1438.33314

ΔHf, kcal/mol:

6.26

Dipole, Da:

2.01

IP(EA), eV:

 -8.29(-1.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[3-carboxy-4-[4-[[2,4-dicarboxy-5-[[4-[4-methyl-2-(pyren-4-ylmethoxycarbonyl)phenyl]-3-(pyren-4-ylmethoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]-2-formyloxyphenyl]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid

Drug info:

PubChemData

Smile

C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)COC(=O)C5=C(C=CC(=C5)N)C6=C(C=C(C=C6)N)C(=O)OCC7=C8C=CC9=CC=CC1=C9C8=C(C=C1)C=C7

DOS

IR

Vibrations