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Chemical ID: 5396370
Chemical ID:
5396370
Name [?]:
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trichlorophenyl)-acetamide
SMILES [?]:
COc1ccc(cc1)n2c(nnn2)SCC(=O)Nc3c(cc(cc3Cl)Cl)Cl
InChi [?]:
InChI=1/C16H12Cl3N5O2S/c1-26-11-4-2-10(3-5-11)24-16(21-22-23-24)27-8-14(25)20-15-12(18)6-9(17)7-13(15)19/h2-7H,8H2,1H3,(H,20,25)
InChi Info:
AuxInfo=1/1/N:1,5,7,4,8,21,23,15,22,6,3,20,24,16,19,10,26,27,25,18,11,12,13,9,17,2,14/E:(2,3)(4,5)(6,7)(12,13)(18,19)/rA:27nCOCCCCCCNCNNNSCCONCCCCCCClClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s10;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s24;s22;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12Cl3N5O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9291 |
Area: | 640.328 |
Solvation: | -4.07909 |
Coulombic: | -34.2564 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 444.723 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.59 |
LogP (Chemaxon): | 3.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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