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Chemical ID: 7006889
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
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Experimental Annotations
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Descriptor Annotations
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