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Chemical ID: 5289837
Chemical ID:
5289837
Name [?]:
None
SMILES [?]:
c1ccc(cc1)c2c3c(c4c5c(c(ncn5)NCc6cccnc6)sc4n2)CCC3
InChi [?]:
InChI=1/C24H19N5S/c1-2-7-16(8-3-1)20-18-10-4-9-17(18)19-21-22(30-24(19)29-20)23(28-14-27-21)26-13-15-6-5-11-25-12-15/h1-3,5-8,11-12,14H,4,9-10,13H2,(H,26,27,28)
InChi Info:
AuxInfo=1/1/N:1,2,6,29,21,20,3,5,28,30,22,24,18,15,19,4,9,8,10,7,11,12,13,26,23,17,16,14,27,25/E:(2,3)(7,8)/rA:30nCCCCCCCCCCCCCNCNNCCCCCNCSCNCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s10;s11;d12;s13;d14;d11s15;s13;s17;s18;s19;d20;s21;d22;d19s23;s12;d10s25;d7s26;s9;s28;s8s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19N5S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8441 |
Area: | 620.299 |
Solvation: | -2.66339 |
Coulombic: | -34.9194 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 409.507 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 4.31 |
LogP (Chemaxon): | 5.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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