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Chemical ID: 7466953
Chemical ID:
7466953
Name [?]:
2-[2-[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]thiazol-4-yl]acetic acid
SMILES [?]:
c1cc(ccc1COc2c(cc(cc2Cl)Cl)Cl)c3nc(cs3)CC(=O)O
InChi [?]:
InChI=1/C18H12Cl3NO3S/c19-12-5-14(20)17(15(21)6-12)25-8-10-1-3-11(4-2-10)18-22-13(9-26-18)7-16(23)24/h1-6,9H,7-8H2,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,11,13,23,7,21,6,3,12,20,10,14,24,9,18,16,17,15,19,25,26,8,22/E:(1,2)(3,4)(5,6)(14,15)(20,21)(23,24)/rA:26nCCCCCCCOCCCCCCClClClCNCCSCCOO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s14;s12;s10;s3;d18;s19;d20;s18s21;s20;s23;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H12Cl3NO3S |
All Atoms: | 38 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2454 |
Area: | 628.107 |
Solvation: | -4.45725 |
Coulombic: | -40.4777 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 428.717 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.37 |
LogP (Chemaxon): | 5.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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