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Chemical ID: 6703939
Chemical ID:
6703939
Name [?]:
2-nitrobenzene-1,4-dicarboxylate
SMILES [?]:
c1cc(c(cc1C(=O)[O-])[N+](=O)[O-])C(=O)[O-]
InChi [?]:
InChI=1/C8H5NO6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)/p-2
InChi Info:
AuxInfo=1/1/N:1,2,5,6,3,4,7,13,10,8,9,14,15,11,12/E:(10,11)(12,13)(14,15)/CRV:9.5/rA:15nCCCCCCCOO-N+OO-COO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;d10;s10;s3;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H3NO6-2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -100.022 |
Area: | 357.096 |
Solvation: | -108.95 |
Coulombic: | 11.5197 |
Bond Count [?]
All: | 15 |
Single: | 9 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 209.113 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 0.06 |
LogP (Chemaxon): | 1.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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