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Chemical ID: 7328720
Chemical ID:
7328720
Name [?]:
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(5-fluoro-2-methyl-phenyl)-acetamide
SMILES [?]:
CCOc1ccccc1n2c(nnn2)SCC(=O)Nc3cc(ccc3C)F
InChi [?]:
InChI=1/C18H18FN5O2S/c1-3-26-16-7-5-4-6-15(16)24-18(21-22-23-24)27-11-17(25)20-14-10-13(19)9-8-12(14)2/h4-10H,3,11H2,1-2H3,(H,20,25)
InChi Info:
AuxInfo=1/1/N:1,26,2,7,6,8,5,24,23,21,16,25,22,20,9,4,17,11,27,19,12,13,14,10,18,3,15/rA:27nCCOCCCCCCNCNNNSCCONCCCCCCCF/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s12;s10d13;s11;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18FN5O2S |
All Atoms: | 45 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.95057 |
Area: | 594.171 |
Solvation: | -4.9037 |
Coulombic: | -37.7883 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 387.432 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.53 |
LogP (Chemaxon): | 3.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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