Geometry & MOs

Info

ID:

321977

PubChem CID:

126667634

Reduced:

N5O21C47H51 (1)

Stoich.:

A5B21C47D51 (1)

Weight, g/mol:

981.276354

ΔHf, kcal/mol:

-721.53

Dipole, Da:

11.84

IP(EA), eV:

 -9.76(-2.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[4-[[7-[[5-[bis(carboxymethyl)amino]-4-[2-[2-[bis(carboxymethyl)amino]-5-methoxyphenoxy]ethoxy]-2-nitrophenyl]methoxy]-2-oxochromene-3-carbonyl]amino]cyclohexyl]-(carboxymethyl)amino]acetic acid

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OC2CCCC2OC3=C(C=C(C(=C3)[N+](=O)[O-])COC4=CC5=C(C=C4)C=C(C(=O)O5)C(=O)NC6CCC(CC6)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O

DOS

IR

Vibrations