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Chemical ID: 5078956
Chemical ID:
5078956
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)Nc3c(nc4c(n3)non4)S2
InChi [?]:
InChI=1/C10H5N5OS/c1-2-4-6-5(3-1)11-9-10(17-6)13-8-7(12-9)14-16-15-8/h1-4H,(H,11,12,14)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,4,12,11,8,9,7,13,10,14,16,15,17/rA:17nCCCCCCNCCNCCNNONS/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;s11;d8s12;d12;s14;d11s15;s4s9;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H5N5OS |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.43382 |
Area: | 382.799 |
Solvation: | -1.13616 |
Coulombic: | -30.2778 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 243.246 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 3.52 |
LogP (Chemaxon): | 3.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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