The Biofilms Structural Database
Name
2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl octanoate
Molecular Weight
556.24
Isomeric SMILES
CCCCCCCC(=O)Oc1c(Br)cc(Br)cc1CNC(=O)c1ccccc1[N+]([O-])=O
Formula
C22H24Br2N2O5
Identifiers
[2,4-bis(bromanyl)-6-[[(2-nitrophenyl)carbonylamino]methyl]phenyl] octanoate
Formal Charge
0
InChI
InChI=1S/C22H24Br2N2O5/c1-2-3-4-5-6-11-20(27)31-21-15(12-16(23)13-18(21)24)14-25-22(28)17-9-7-8-10-19(17)26(29)30/h7-10,12-13H,2-6,11,14H2,1H3,(H,25,28)
Atom Count
55
InChIKey
NDEWIQZBBTYPHA-UHFFFAOYSA-N
PDB codes
6D6O
Type
Non-polymer
Chiral Atom Count
Chiral Atoms
n/a
Bond Count
56
Aromatic Bond Count
12
Leaving Atoms