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Chemical ID: 5326693
Chemical ID:
5326693
Name [?]:
None
SMILES [?]:
c1[nH]c(nn1)Sc2c3c4c(sc3ncn2)CCCC4
InChi [?]:
InChI=1/C12H11N5S2/c1-2-4-8-7(3-1)9-10(18-8)13-5-14-11(9)19-12-15-6-16-17-12/h5-6H,1-4H2,(H,15,16,17)
InChi Info:
AuxInfo=1/1/N:18,17,19,16,14,1,9,10,8,12,7,3,13,15,2,5,4,11,6/rA:19nCNCNNSCCCCSCNCNCCCC/rB:s1;s2;d3;d1s4;s3;s6;s7;s8;d9;s10;d8s11;s12;d13;d7s14;s10;s16;s17;s9s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H11N5S2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.72048 |
Area: | 435.426 |
Solvation: | -2.16517 |
Coulombic: | -26.4546 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 289.381 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 2.29 |
LogP (Chemaxon): | 2.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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