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Chemical ID: 7127156
Chemical ID:
7127156
Name [?]:
None
SMILES [?]:
Cc1cccc(c1OCc2nc3c4c5c(sc4ncn3n2)C([NH2+]C(C5)(C)C)(C)C)C
InChi [?]:
InChI=1/C23H27N5OS/c1-13-8-7-9-14(2)18(13)29-11-16-25-20-17-15-10-22(3,4)27-23(5,6)19(15)30-21(17)24-12-28(20)26-16/h7-9,12,27H,10-11H2,1-6H3/p+1
InChi Info:
AuxInfo=1/1/N:1,30,26,27,28,29,4,3,5,25,9,19,2,6,14,10,13,7,15,12,17,24,22,18,11,21,23,20,8,16/E:(1,2)(3,4)(5,6)(8,9)(13,14)/rA:30nCCCCCCCOCCNCCCCSCNCNNCN+CCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;d11;s12;s13;d14;s15;d13s16;s17;d18;s12s19;d10s20;s15;s22;s23;s14s24;s24;s24;s22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28N5OS+ |
All Atoms: | 58 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -18.1863 |
Area: | 621.829 |
Solvation: | -33.7321 |
Coulombic: | 8.83865 |
Bond Count [?]
All: | 34 |
Single: | 26 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 422.568 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 3.13 |
LogP (Chemaxon): | 5.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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