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Chemical ID: 6299621
Chemical ID:
6299621
Name [?]:
5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxylic acid
SMILES [?]:
c1cc(oc1COc2c(cc(cc2Cl)Cl)Cl)C(=O)O
InChi [?]:
InChI=1/C12H7Cl3O4/c13-6-3-8(14)11(9(15)4-6)18-5-7-1-2-10(19-7)12(16)17/h1-4H,5H2,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,10,12,6,11,5,9,13,3,8,17,15,16,14,18,19,7,4/E:(3,4)(8,9)(14,15)(16,17)/rA:19nCCCOCCOCCCCCCClClClCOO/rB:s1;d2;s3;d1s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s13;s11;s9;s3;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H7Cl3O4 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.47216 |
Area: | 492.763 |
Solvation: | -3.84693 |
Coulombic: | -44.776 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 321.54 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.84 |
LogP (Chemaxon): | 3.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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