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Chemical ID: 7746171
Chemical ID:
7746171
Name [?]:
None
SMILES [?]:
CC(=O)N1C(CC(=N1)c2cccs2)c3ccc4c(c3)nccn4
InChi [?]:
InChI=1/C17H14N4OS/c1-11(22)21-16(10-15(20-21)17-3-2-8-23-17)12-4-5-13-14(9-12)19-7-6-18-13/h2-9,16H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,11,10,15,16,22,21,12,19,6,2,14,17,18,7,5,9,23,20,8,4,3,13/rA:23cCCONCCCNCCCCSCCCCCCNCCN/rB:s1;d2;s2;s4;s5;s6;s4d7;s7;d9;s10;d11;s9s12;s5;s14;d15;s16;s17;d14s18;d18;s20;d21;d17s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14N4OS |
All Atoms: | 37 |
Heavy Atoms: | 23 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 9.64962 |
Area: | 516.165 |
Solvation: | -3.2545 |
Coulombic: | -24.9854 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 3 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 2.2 |
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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