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Chemical ID: 5377091
Chemical ID:
5377091
Name [?]:
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(5-chloro-2-methyl-phenyl)-acetamide
SMILES [?]:
Cc1ccc(cc1NC(=O)CSc2nnnn2c3ccc(cc3)Br)Cl
InChi [?]:
InChI=1/C16H13BrClN5OS/c1-10-2-5-12(18)8-14(10)19-15(24)9-25-16-20-21-22-23(16)13-6-3-11(17)4-7-13/h2-8H,9H2,1H3,(H,19,24)
InChi Info:
AuxInfo=1/1/N:1,3,20,22,4,19,23,6,11,2,21,5,18,7,9,13,24,25,8,14,15,16,17,10,12/E:(3,4)(6,7)/rA:25nCCCCCCCNCOCSCNNNNCCCCCCBrCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s20;d21;d18s22;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13BrClN5OS |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2966 |
Area: | 593.642 |
Solvation: | -2.54442 |
Coulombic: | -27.8564 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 438.73 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.45 |
LogP (Chemaxon): | 4.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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