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Chemical ID: 5139075
Chemical ID:
5139075
Name [?]:
2-methyl-5-nitro-terephthalic acid
SMILES [?]:
Cc1cc(c(cc1C(=O)O)[N+](=O)[O-])C(=O)O
InChi [?]:
InChI=1/C9H7NO6/c1-4-2-6(9(13)14)7(10(15)16)3-5(4)8(11)12/h2-3H,1H3,(H,11,12)(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,3,6,2,7,4,5,8,14,11,9,10,15,16,12,13/E:(11,12)(13,14)(15,16)/CRV:10.5/rA:16nCCCCCCCCOON+OO-COO/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s4;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H7NO6 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.020163 |
Area: | 372.138 |
Solvation: | -9.28328 |
Coulombic: | -60.9936 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 225.155 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 1.46 |
LogP (Chemaxon): | 1.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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