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Chemical ID: 5149077
Chemical ID:
5149077
Name [?]:
N-(2,5-dichlorophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-acetamide
SMILES [?]:
COc1ccc(cc1)n2c(nnn2)SCC(=O)Nc3cc(ccc3Cl)Cl
InChi [?]:
InChI=1/C16H13Cl2N5O2S/c1-25-12-5-3-11(4-6-12)23-16(20-21-22-23)26-9-15(24)19-14-8-10(17)2-7-13(14)18/h2-8H,9H2,1H3,(H,19,24)
InChi Info:
AuxInfo=1/1/N:1,22,5,7,4,8,23,20,15,21,6,3,24,19,16,10,26,25,18,11,12,13,9,17,2,14/E:(3,4)(5,6)/rA:26nCOCCCCCCNCNNNSCCONCCCCCCClCl/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;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13Cl2N5O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5856 |
Area: | 614.781 |
Solvation: | -3.78395 |
Coulombic: | -34.7342 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 410.278 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.97 |
LogP (Chemaxon): | 3.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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