Chemical ID: 7006889

c1c(cc(c(c1[N+](=O)[O-])Br)[N+](=O)[O-])C(=O)NCC(=O)O
Chemical ID:
7006889
Name [?]:
2-(4-bromo-3,5-dinitro-benzoyl)aminoacetic acid
SMILES [?]:
c1c(cc(c(c1[N+](=O)[O-])Br)[N+](=O)[O-])C(=O)NCC(=O)O
InChi [?]:
InChI=1/C9H6BrN3O7/c10-8-5(12(17)18)1-4(2-6(8)13(19)20)9(16)11-3-7(14)15/h1-2H,3H2,(H,11,16)(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,3,17,2,6,4,18,5,14,10,16,7,11,19,20,15,8,9,12,13/E:(1,2)(5,6)(12,13)(14,15)(17,18,19,20)/CRV:12.5,13.5/rA:20nCCCCCCN+OO-BrN+OO-CONCCOO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s5;s4;d11;s11;s2;d14;s14;s16;s17;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H6BrN3O7
All Atoms:26
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:-5.08249
Area:465.127
Solvation:-16.7107
Coulombic:-60.848
Bond Count [?]
All:20
Single:13
Double:7
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:348.064
H-Bond Donors:2
H-Bond Acceptors:10
XLogP:1.15
LogP (Chemaxon):1.18

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue