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Chemical ID: 7197136
Chemical ID:
7197136
Name [?]:
5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxylate
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)/p-1
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: | C12H6Cl3O4- |
All Atoms: | 25 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -34.9963 |
Area: | 490.694 |
Solvation: | -47.2637 |
Coulombic: | -16.1826 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 320.532 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.36 |
LogP (Chemaxon): | 3.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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