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Chemical ID: 4914510
Chemical ID:
4914510
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)-n3cccc3C(S2)C#N
InChi [?]:
InChI=1/C12H8N2S/c13-8-12-10-5-3-7-14(10)9-4-1-2-6-11(9)15-12/h1-7,12H
InChi Info:
AuxInfo=1/0/N:1,2,9,6,10,3,8,14,5,11,4,12,15,7,13/rA:15cCCCCCCNCCCCCSCN/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;s7d10;s11;s4s12;s12;t14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H8N2S |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.53984 |
Area: | 366.656 |
Solvation: | -1.62655 |
Coulombic: | -10.3968 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 5 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 212.271 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.14 |
LogP (Chemaxon): | 2.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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