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Chemical ID: 7028807
Chemical ID:
7028807
Name [?]:
5-(2-chlorophenyl)-N-[5-[(2,6-dichlorophenyl)methyl]thiazol-2-yl]-furan-2-carboxamide
SMILES [?]:
c1ccc(c(c1)c2ccc(o2)C(=O)Nc3ncc(s3)Cc4c(cccc4Cl)Cl)Cl
InChi [?]:
InChI=1/C21H13Cl3N2O2S/c22-15-5-2-1-4-13(15)18-8-9-19(28-18)20(27)26-21-25-11-12(29-21)10-14-16(23)6-3-7-17(14)24/h1-9,11H,10H2,(H,25,26,27)
InChi Info:
AuxInfo=1/1/N:1,2,24,6,3,23,25,8,9,20,17,18,5,21,4,22,26,7,10,12,15,29,28,27,16,14,13,11,19/E:(6,7)(16,17)(23,24)/rA:29nCCCCCCCCCCOCONCNCCSCCCCCCCClClCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s7s10;s10;d12;s12;s14;d15;s16;d17;s15s18;s18;s20;s21;d22;s23;d24;d21s25;s26;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H13Cl3N2O2S |
All Atoms: | 42 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.218 |
Area: | 655.439 |
Solvation: | -3.16794 |
Coulombic: | -38.8107 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 463.764 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.46 |
LogP (Chemaxon): | 6.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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