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Chemical ID: 7388161
Chemical ID:
7388161
Name [?]:
None
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])c2nc3c4c5c(sc4ncn3n2)CCCC5
InChi [?]:
InChI=1/C17H13N5O2S/c23-22(24)11-5-3-4-10(8-11)15-19-16-14-12-6-1-2-7-13(12)25-17(14)18-9-21(16)20-15/h3-5,8-9H,1-2,6-7H2
InChi Info:
AuxInfo=1/0/N:24,23,1,2,6,25,22,4,19,3,5,14,15,13,10,12,17,18,11,21,20,7,8,9,16/E:(23,24)/CRV:22.5/rA:25nCCCCCCN+OO-CNCCCCSCNCNNCCCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;s10;d11;s12;s13;d14;s15;d13s16;s17;d18;s12s19;d10s20;s15;s22;s23;s14s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13N5O2S |
All Atoms: | 38 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.49412 |
Area: | 533.394 |
Solvation: | -6.84073 |
Coulombic: | -30.2042 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 351.384 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.72 |
LogP (Chemaxon): | 4.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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