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Chemical ID: 5574233
Chemical ID:
5574233
Name [?]:
2-methyl-4-nitro-benzoic acid
SMILES [?]:
Cc1cc(ccc1C(=O)O)[N+](=O)[O-]
InChi [?]:
InChI=1/C8H7NO4/c1-5-4-6(9(12)13)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChi Info:
AuxInfo=1/1/N:1,5,6,3,2,4,7,8,11,9,10,12,13/E:(10,11)(12,13)/CRV:9.5/rA:13nCCCCCCCCOON+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s4;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H7NO4 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.40887 |
Area: | 335.238 |
Solvation: | -6.97209 |
Coulombic: | -38.94 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 181.146 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.84 |
LogP (Chemaxon): | 1.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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