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Chemical ID: 5401069
Chemical ID:
5401069
Name [?]:
N-(5-chloro-2-methoxy-phenyl)-2-[1-(o-tolyl)tetrazol-5-yl]sulfanyl-acetamide
SMILES [?]:
Cc1ccccc1n2c(nnn2)SCC(=O)Nc3cc(ccc3OC)Cl
InChi [?]:
InChI=1/C17H16ClN5O2S/c1-11-5-3-4-6-14(11)23-17(20-21-22-23)26-10-16(24)19-13-9-12(18)7-8-15(13)25-2/h3-9H,10H2,1-2H3,(H,19,24)
InChi Info:
AuxInfo=1/1/N:1,25,4,5,3,6,21,22,19,14,2,20,18,7,23,15,9,26,17,10,11,12,8,16,24,13/rA:26nCCCCCCCNCNNNSCCONCCCCCCOCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;s8d11;s9;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s23;s24;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16ClN5O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3795 |
Area: | 594.093 |
Solvation: | -3.47282 |
Coulombic: | -35.4975 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 389.86 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.57 |
LogP (Chemaxon): | 3.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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