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Chemical ID: 5399089
Chemical ID:
5399089
Name [?]:
N-(4-iodophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-acetamide
SMILES [?]:
COc1ccc(cc1)n2c(nnn2)SCC(=O)Nc3ccc(cc3)I
InChi [?]:
InChI=1/C16H14IN5O2S/c1-24-14-8-6-13(7-9-14)22-16(19-20-21-22)25-10-15(23)18-12-4-2-11(17)3-5-12/h2-9H,10H2,1H3,(H,18,23)
InChi Info:
AuxInfo=1/1/N:1,21,23,20,24,5,7,4,8,15,22,19,6,3,16,10,25,18,11,12,13,9,17,2,14/E:(2,3)(4,5)(6,7)(8,9)/rA:25nCOCCCCCCNCNNNSCCONCCCCCCI/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s10;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14IN5O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0139 |
Area: | 597.73 |
Solvation: | -3.92936 |
Coulombic: | -33.8345 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 467.285 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.79 |
LogP (Chemaxon): | 3.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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