Geometry & MOs

Info

ID:

320756

PubChem CID:

126663222

Reduced:

NO2F3C13H15 (2)

Stoich.:

AB2C3D13E15 (2)

Weight, g/mol:

1307.666257

ΔHf, kcal/mol:

-368.11

Dipole, Da:

5.09

IP(EA), eV:

 -9.65(-1.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4,7-bis(carboxymethyl)-10-[2-[[5-[4-[3-[(2R,4R,7S)-7-[3-(diaminomethylideneamino)propyl]-2-formyl-2-[(4-hydroxyphenyl)methyl]-3-methyl-10-(naphthalen-2-ylmethyl)-5,8,11,14-tetraoxo-1,3,6,9,12-pentazacyclotetradec-4-yl]propylcarbamoyl]anilino]-5-oxopentyl]amino]-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

Drug info:

PubChemData

Smile

CCCCON1CC(CC[C@@]1(CO[C@H](C)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C3=CC=CC=C3)[N+](=O)[O-]

DOS

IR

Vibrations