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Chemical ID: 5647959
Chemical ID:
5647959
Name [?]:
None
SMILES [?]:
Cc1nc(c2c3c(sc2n1)CCCC3)n4c(c(cn4)C#N)N
InChi [?]:
InChI=1/C15H14N6S/c1-8-19-14(21-13(17)9(6-16)7-18-21)12-10-4-2-3-5-11(10)22-15(12)20-8/h7H,2-5,17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,12,14,11,20,18,2,17,6,7,5,16,4,9,21,22,19,3,10,15,8/rA:22nCCNCCCCSCNCCCCNCCCNCNN/rB:s1;s2;d3;s4;s5;d6;s7;d5s8;d2s9;s7;s11;s12;s6s13;s4;s15;d16;s17;s15d18;s17;t20;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H14N6S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.91581 |
Area: | 481.284 |
Solvation: | -2.11628 |
Coulombic: | -35.7977 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 310.378 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 1.89 |
LogP (Chemaxon): | 2.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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