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Chemical ID: 6602835
Chemical ID:
6602835
Name [?]:
N-(2-isopropyl-6-methyl-phenyl)-2-(1-phenyltetrazol-5-yl)sulfanyl-acetamide
SMILES [?]:
Cc1cccc(c1NC(=O)CSc2nnnn2c3ccccc3)C(C)C
InChi [?]:
InChI=1/C19H21N5OS/c1-13(2)16-11-7-8-14(3)18(16)20-17(25)12-26-19-21-22-23-24(19)15-9-5-4-6-10-15/h4-11,13H,12H2,1-3H3,(H,20,25)
InChi Info:
AuxInfo=1/1/N:25,26,1,21,20,22,4,3,19,23,5,11,24,2,18,6,9,7,13,8,14,15,16,17,10,12/E:(1,2)(5,6)(9,10)/rA:26nCCCCCCCNCOCSCNNNNCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s20;d21;d18s22;s6;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21N5OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9356 |
Area: | 586.215 |
Solvation: | -2.71972 |
Coulombic: | -28.4562 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 367.469 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.23 |
LogP (Chemaxon): | 3.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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