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Chemical ID: 6520706
Chemical ID:
6520706
Name [?]:
None
SMILES [?]:
c1cc(sc1)c2cc(c3c4c(c(nc(n4)N)N)sc3n2)c5ccc(cc5)Cl
InChi [?]:
InChI=1/C19H12ClN5S2/c20-10-5-3-9(4-6-10)11-8-12(13-2-1-7-26-13)23-18-14(11)15-16(27-18)17(21)25-19(22)24-15/h1-8H,(H4,21,22,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,22,26,23,25,5,7,21,24,8,6,3,9,10,11,12,19,14,27,17,16,20,15,13,4,18/E:(3,4)(5,6)/rA:27nCCCSCCCCCCCCNCNNNSCNCCCCCCCl/rB:s1;d2;s3;d1s4;s3;s6;d7;s8;s9;s10;d11;s12;d13;d10s14;s14;s12;s11;d9s18;d6s19;s8;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H12ClN5S2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7266 |
Area: | 581.769 |
Solvation: | -1.81766 |
Coulombic: | -53.5613 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 409.917 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 2 |
XLogP: | 4.21 |
LogP (Chemaxon): | 5.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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