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Chemical ID: 7451342
Chemical ID:
7451342
Name [?]:
2-(3-chloropyrazin-2-yl)-2-(p-tolylsulfonyl)acetonitrile
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)C(C#N)c2c(nccn2)Cl
InChi [?]:
InChI=1/C13H10ClN3O2S/c1-9-2-4-10(5-3-9)20(18,19)11(8-15)12-13(14)17-7-6-16-12/h2-7,11H,1H3
InChi Info:
AuxInfo=1/0/N:1,3,7,4,6,18,17,12,2,5,11,14,15,20,13,19,16,9,10,8/E:(2,3)(4,5)(18,19)/CRV:20.6/rA:20cCCCCCCCSOOCCNCCNCCNCl/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;t12;s11;s14;d15;s16;d17;d14s18;s15;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H10ClN3O2S |
All Atoms: | 30 |
Heavy Atoms: | 20 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 8.37793 |
Area: | 472.272 |
Solvation: | -3.42887 |
Coulombic: | -16.891 |
Bond Count [?]
All: | 21 |
Single: | 12 |
Double: | 8 |
Rotors: | 3 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 1.48 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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