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Chemical ID: 5081672
Chemical ID:
5081672
Name [?]:
m-tolyl 3,5-dinitrobenzoate
SMILES [?]:
Cc1cccc(c1)OC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C14H10N2O6/c1-9-3-2-4-13(5-9)22-14(17)10-6-11(15(18)19)8-12(7-10)16(20)21/h2-8H,1H3
InChi Info:
AuxInfo=1/0/N:1,4,3,5,7,12,16,14,2,11,13,15,6,9,20,17,10,21,22,18,19,8/E:(6,7)(11,12)(15,16)(18,19,20,21)/CRV:15.5,16.5/rA:22nCCCCCCCOCOCCCCCCN+OO-N+OO-/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;d17;s17;s13;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H10N2O6 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -1.32881 |
Area: | 502.227 |
Solvation: | -13.8845 |
Coulombic: | -36.4195 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 302.239 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 3.5 |
LogP (Chemaxon): | 3.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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