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Chemical ID: 7432324
Chemical ID:
7432324
Name [?]:
2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-iodophenyl)-acetamide
SMILES [?]:
CCc1ccc(cc1)n2c(nnn2)SCC(=O)Nc3ccc(cc3)I
InChi [?]:
InChI=1/C17H16IN5OS/c1-2-12-3-9-15(10-4-12)23-17(20-21-22-23)25-11-16(24)19-14-7-5-13(18)6-8-14/h3-10H,2,11H2,1H3,(H,19,24)
InChi Info:
AuxInfo=1/1/N:1,2,4,8,21,23,20,24,5,7,15,3,22,19,6,16,10,25,18,11,12,13,9,17,14/E:(3,4)(5,6)(7,8)(9,10)/rA:25nCCCCCCCCNCNNNSCCONCCCCCCI/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: | C17H16IN5OS |
All Atoms: | 41 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7112 |
Area: | 608.992 |
Solvation: | -2.51365 |
Coulombic: | -28.0125 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 465.312 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.78 |
LogP (Chemaxon): | 5.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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