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Chemical ID: 5080252
Chemical ID:
5080252
Name [?]:
1-methyl-2-(2-methyl-5-nitro-phenyl)-4-nitro-benzene
SMILES [?]:
Cc1ccc(cc1c2cc(ccc2C)[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C14H12N2O4/c1-9-3-5-11(15(17)18)7-13(9)14-8-12(16(19)20)6-4-10(14)2/h3-8H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,14,3,12,4,11,6,9,2,13,5,10,7,8,18,15,19,20,16,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:15.5,16.5/rA:20nCCCCCCCCCCCCCCN+OO-N+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;d11;d8s12;s13;s10;d15;s15;s5;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H12N2O4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.523834 |
Area: | 455.629 |
Solvation: | -11.9145 |
Coulombic: | -24.526 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 272.256 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.37 |
LogP (Chemaxon): | 4.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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