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Chemical ID: 5406823
Chemical ID:
5406823
Name [?]:
N-(2,6-diethylphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-acetamide
SMILES [?]:
CCc1cccc(c1NC(=O)CSc2nnnn2c3ccc(cc3)OC)CC
InChi [?]:
InChI=1/C20H23N5O2S/c1-4-14-7-6-8-15(5-2)19(14)21-18(26)13-28-20-22-23-24-25(20)16-9-11-17(27-3)12-10-16/h6-12H,4-5,13H2,1-3H3,(H,21,26)
InChi Info:
AuxInfo=1/1/N:1,28,26,2,27,5,4,6,20,24,21,23,12,3,7,19,22,10,8,14,9,15,16,17,18,11,25,13/E:(1,2)(4,5)(7,8)(9,10)(11,12)(14,15)/rA:28nCCCCCCCCNCOCSCNNNNCCCCCCOCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s22;s25;s7;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23N5O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.679 |
Area: | 630.748 |
Solvation: | -4.08965 |
Coulombic: | -34.4715 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 397.495 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.1 |
LogP (Chemaxon): | 3.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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