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Chemical ID: 6326878
Chemical ID:
6326878
Name [?]:
2-bromo-6-nitro-terephthalic acid
SMILES [?]:
c1c(cc(c(c1[N+](=O)[O-])C(=O)O)Br)C(=O)O
InChi [?]:
InChI=1/C8H4BrNO6/c9-4-1-3(7(11)12)2-5(10(15)16)6(4)8(13)14/h1-2H,(H,11,12)(H,13,14)
InChi Info:
AuxInfo=1/1/N:3,1,2,4,6,5,14,10,13,7,15,16,11,12,8,9/E:(11,12)(13,14)(15,16)/CRV:10.5/rA:16nCCCCCCN+OO-COOBrCOO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s5;d10;s10;s4;s2;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H4BrNO6 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.733706 |
Area: | 386.721 |
Solvation: | -8.93431 |
Coulombic: | -61.0564 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 290.025 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 1.82 |
LogP (Chemaxon): | 1.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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