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Chemical ID: 7669872
Chemical ID:
7669872
Name [?]:
None
SMILES [?]:
Cn1c(nnn1)SCc2cc(sc2)C3C(=C(OC4=C3C(=O)CCC4)N)C#N
InChi [?]:
InChI=1/C17H16N6O2S2/c1-23-17(20-21-22-23)27-8-9-5-13(26-7-9)14-10(6-18)16(19)25-12-4-2-3-11(24)15(12)14/h5,7,14H,2-4,8,19H2,1H3
InChi Info:
AuxInfo=1/0/N:1,23,22,24,10,26,13,8,9,15,20,18,11,14,19,16,3,27,25,4,5,6,2,21,17,12,7/rA:27cCNCNNNSCCCCSCCCCOCCCOCCCNCN/rB:s1;s2;d3;s4;s2d5;s3;s7;s8;s9;d10;s11;d9s12;s11;s14;d15;s16;s17;s14d18;s19;d20;s20;s22;s18s23;s16;s15;t26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N6O2S2 |
All Atoms: | 43 |
Heavy Atoms: | 27 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 10.7826 |
Area: | 582.338 |
Solvation: | -3.77583 |
Coulombic: | -39.4844 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 7 |
Rotors: | 4 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | -0.09 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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