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Chemical ID: 7222578
Chemical ID:
7222578
Name [?]:
None
SMILES [?]:
Cc1ccn(n1)Cc2nc3c4c(c(sc4ncn3n2)C)C
InChi [?]:
InChI=1/C14H14N6S/c1-8-4-5-19(17-8)6-11-16-13-12-9(2)10(3)21-14(12)15-7-20(13)18-11/h4-5,7H,6H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,21,20,3,4,7,17,2,12,13,8,11,10,15,16,9,6,19,5,18,14/rA:21nCCCCNNCCNCCCCSCNCNNCC/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s10;s11;d12;s13;d11s14;s15;d16;s10s17;d8s18;s13;s12;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H14N6S |
All Atoms: | 35 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.25054 |
Area: | 485.981 |
Solvation: | -2.89897 |
Coulombic: | -20.2078 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 298.367 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 1.06 |
LogP (Chemaxon): | 3.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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