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Chemical ID: 4692148
Chemical ID:
4692148
Name [?]:
3-(4-fluorophenyl)sulfanylpyrazine-2-carbonitrile
SMILES [?]:
c1cc(ccc1F)Sc2c(nccn2)C#N
InChi [?]:
InChI=1/C11H6FN3S/c12-8-1-3-9(4-2-8)16-11-10(7-13)14-5-6-15-11/h1-6H
InChi Info:
AuxInfo=1/0/N:1,5,2,4,12,13,15,6,3,10,9,7,16,11,14,8/E:(1,2)(3,4)/rA:16nCCCCCCFSCCNCCNCN/rB:s1;d2;s3;d4;d1s5;s6;s3;s8;s9;d10;s11;d12;d9s13;s10;t15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H6FN3S |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.25663 |
Area: | 394.3 |
Solvation: | -2.60087 |
Coulombic: | -19.4362 |
Bond Count [?]
All: | 17 |
Single: | 10 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 231.25 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.26 |
LogP (Chemaxon): | 2.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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