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Chemical ID: 5369996
Chemical ID:
5369996
Name [?]:
N-(4-hydroxy-3-methyl-phenyl)-2-[1-(p-tolyl)tetrazol-5-yl]sulfanyl-acetamide
SMILES [?]:
Cc1ccc(cc1)n2c(nnn2)SCC(=O)Nc3ccc(c(c3)C)O
InChi [?]:
InChI=1/C17H17N5O2S/c1-11-3-6-14(7-4-11)22-17(19-20-21-22)25-10-16(24)18-13-5-8-15(23)12(2)9-13/h3-9,23H,10H2,1-2H3,(H,18,24)
InChi Info:
AuxInfo=1/1/N:1,24,3,7,19,4,6,20,23,14,2,22,18,5,21,15,9,17,10,11,12,8,25,16,13/E:(3,4)(6,7)/rA:25nCCCCCCCNCNNNSCCONCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s9;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17N5O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8448 |
Area: | 571.102 |
Solvation: | -3.43279 |
Coulombic: | -42.856 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 355.415 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.64 |
LogP (Chemaxon): | 3.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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