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Chemical ID: 7266760
Chemical ID:
7266760
Name [?]:
4-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzonitrile
SMILES [?]:
Cn1c(nnn1)SCCOc2ccc(cc2)C#N
InChi [?]:
InChI=1/C11H11N5OS/c1-16-11(13-14-15-16)18-7-6-17-10-4-2-9(8-12)3-5-10/h2-5H,6-7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,15,12,16,9,8,17,14,11,3,18,4,5,6,2,10,7/E:(2,3)(4,5)/rA:18nCNCNNNSCCOCCCCCCCN/rB:s1;s2;d3;s4;s2d5;s3;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;t17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H11N5OS |
All Atoms: | 29 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.88861 |
Area: | 470.863 |
Solvation: | -2.88297 |
Coulombic: | -17.3898 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 261.304 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.15 |
LogP (Chemaxon): | 1.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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