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Chemical ID: 3990196
Chemical ID:
3990196
Name [?]:
2,3,6-trichlorobenzoic acid
SMILES [?]:
c1cc(c(c(c1Cl)C(=O)O)Cl)Cl
InChi [?]:
InChI=1/C7H3Cl3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,4,8,7,12,11,9,10/E:(11,12)/rA:12nCCCCCCClCOOClCl/rB:s1;d2;s3;d4;d1s5;s6;s5;d8;s8;s4;s3;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H3Cl3O2 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.17125 |
Area: | 354.406 |
Solvation: | -1.68889 |
Coulombic: | -27.8922 |
Bond Count [?]
All: | 12 |
Single: | 8 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 225.456 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.5 |
LogP (Chemaxon): | 3.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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