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Chemical ID: 5261412
Chemical ID:
5261412
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3c([nH]2)c(=O)c(cs3)C#N
InChi [?]:
InChI=1/C12H6N2OS/c13-5-7-6-16-12-8-3-1-2-4-9(8)14-10(12)11(7)15/h1-4,6,14H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,15,13,12,5,4,8,10,7,16,9,11,14/rA:16nCCCCCCCCNCOCCSCN/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;d10;s10;d12;s7s13;s12;t15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H6N2OS |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.4161 |
Area: | 387.141 |
Solvation: | -2.26241 |
Coulombic: | -23.7058 |
Bond Count [?]
All: | 18 |
Single: | 11 |
Double: | 6 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 226.255 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.14 |
LogP (Chemaxon): | 3.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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