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Chemical ID: 5007003
Chemical ID:
5007003
Name [?]:
4,5,6,7-tetrachloro-2-methyl-isoindoline-1,3-dione
SMILES [?]:
CN1C(=O)c2c(c(c(c(c2Cl)Cl)Cl)Cl)C1=O
InChi [?]:
InChI=1/C9H3Cl4NO2/c1-14-8(15)2-3(9(14)16)5(11)7(13)6(12)4(2)10/h1H3
InChi Info:
AuxInfo=1/0/N:1,5,6,10,7,9,8,3,15,11,14,12,13,2,4,16/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/rA:16nCNCOCCCCCCClClClClCO/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s10;s9;s8;s7;s2s6;d15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H3Cl4NO2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.323 |
Area: | 409.52 |
Solvation: | -2.91501 |
Coulombic: | -23.6929 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 298.936 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.62 |
LogP (Chemaxon): | 2.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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