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Chemical ID: 4087288
Chemical ID:
4087288
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)Nc3cc4=NS(=O)(=O)c5c4c(c3=N2)ccc5
InChi [?]:
InChI=1/C16H9N3O2S/c20-22(21)14-7-3-4-9-15(14)12(19-22)8-13-16(9)18-11-6-2-1-5-10(11)17-13/h1-8,17H
InChi Info:
AuxInfo=1/0/N:1,2,21,20,6,3,22,9,17,5,4,10,8,15,16,18,7,19,11,13,14,12/E:(20,21)/CRV:22.6/rA:22nCCCCCCNCCCNSOOCCCCNCCC/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;d10;s11;d12;d12;s12;s10s15;d16;s8s17;s4d18;s17;d20;d15s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H9N3O2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.86323 |
Area: | 448.663 |
Solvation: | -2.35336 |
Coulombic: | -23.363 |
Bond Count [?]
All: | 26 |
Single: | 15 |
Double: | 11 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 307.328 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.03 |
LogP (Chemaxon): | 2.82 |
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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