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Chemical ID: 5765831
Chemical ID:
5765831
Name [?]:
N-(4-bromo-3-methyl-phenyl)-2-(1-phenyltetrazol-5-yl)sulfanyl-acetamide
SMILES [?]:
Cc1cc(ccc1Br)NC(=O)CSc2nnnn2c3ccccc3
InChi [?]:
InChI=1/C16H14BrN5OS/c1-11-9-12(7-8-14(11)17)18-15(23)10-24-16-19-20-21-22(16)13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,18,23)
InChi Info:
AuxInfo=1/1/N:1,22,21,23,20,24,5,6,3,12,2,4,19,7,10,14,8,9,15,16,17,18,11,13/E:(3,4)(5,6)/rA:24nCCCCCCCBrNCOCSCNNNNCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14BrN5OS |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4375 |
Area: | 559.447 |
Solvation: | -2.54869 |
Coulombic: | -27.8687 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 404.285 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.83 |
LogP (Chemaxon): | 4.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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