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Chemical ID: 7372708
Chemical ID:
7372708
Name [?]:
2-[1-(2-methoxy-5-methyl-phenyl)tetrazol-5-yl]sulfanyl-N-(2-naphthyl)acetamide
SMILES [?]:
Cc1ccc(c(c1)n2c(nnn2)SCC(=O)Nc3ccc4ccccc4c3)OC
InChi [?]:
InChI=1/C21H19N5O2S/c1-14-7-10-19(28-2)18(11-14)26-21(23-24-25-26)29-13-20(27)22-17-9-8-15-5-3-4-6-16(15)12-17/h3-12H,13H2,1-2H3,(H,22,27)
InChi Info:
AuxInfo=1/1/N:1,29,23,24,22,25,3,20,19,4,7,27,14,2,21,26,18,6,5,15,9,17,10,11,12,8,16,28,13/rA:29nCCCCCCCNCNNNSCCONCCCCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;s8d11;s9;s13;s14;d15;s15;s17;s18;d19;s20;s21;d22;s23;d24;d21s25;d18s26;s5;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19N5O2S |
All Atoms: | 48 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2437 |
Area: | 628.886 |
Solvation: | -4.47849 |
Coulombic: | -34.9639 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 405.474 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.42 |
LogP (Chemaxon): | 4.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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