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Chemical ID: 6646741
Chemical ID:
6646741
Name [?]:
2-[4-[2-(2,4-dichlorophenoxy)butanoylaminoiminomethyl]phenoxy]acetic acid
SMILES [?]:
CCC(C(=O)NN=Cc1ccc(cc1)OCC(=O)O)Oc2ccc(cc2Cl)Cl
InChi [?]:
InChI=1/C19H18Cl2N2O5/c1-2-16(28-17-8-5-13(20)9-15(17)21)19(26)23-22-10-12-3-6-14(7-4-12)27-11-18(24)25/h3-10,16H,2,11H2,1H3,(H,23,26)(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,10,14,23,11,13,22,25,8,16,9,24,12,26,3,21,17,4,28,27,7,6,18,19,5,15,20/E:(3,4)(6,7)(24,25)/rA:28cCCCCONNCCCCCCCOCCOOOCCCCCCClCl/rB:s1;s2;s3;d4;s4;s6;w7;s8;s9;d10;s11;d12;d9s13;s12;s15;s16;d17;s17;s3;s20;s21;d22;s23;d24;d21s25;s26;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18Cl2N2O5 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.73897 |
Area: | 652.904 |
Solvation: | -7.58362 |
Coulombic: | -60.8146 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 425.262 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 5.1 |
LogP (Chemaxon): | 4.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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