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Chemical ID: 5684579
Chemical ID:
5684579
Name [?]:
2-[2-(4-ethylphenyl)-2-oxo-ethyl]-4-nitro-isoindoline-1,3-dione
SMILES [?]:
CCc1ccc(cc1)C(=O)CN2C(=O)c3cccc(c3C2=O)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H14N2O5/c1-2-11-6-8-12(9-7-11)15(21)10-19-17(22)13-4-3-5-14(20(24)25)16(13)18(19)23/h3-9H,2,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,17,16,18,4,8,5,7,11,3,6,15,19,9,20,13,21,12,23,10,14,22,24,25/E:(6,7)(8,9)(24,25)/CRV:20.5/rA:25nCCCCCCCCCOCNCOCCCCCCCON+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s12s20;d21;s19;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14N2O5 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.54887 |
Area: | 532.048 |
Solvation: | -10.7523 |
Coulombic: | -41.5713 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 338.314 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.13 |
LogP (Chemaxon): | 2.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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