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Chemical ID: 4648861
Chemical ID:
4648861
Name [?]:
None
SMILES [?]:
CCCc1c2c(c3c4c(c(ncn4)SCC(=O)Nc5ccc(c(c5)Cl)Cl)sc3n1)CCCC2
InChi [?]:
InChI=1/C24H22Cl2N4OS2/c1-2-5-18-14-6-3-4-7-15(14)20-21-22(33-23(20)30-18)24(28-12-27-21)32-11-19(31)29-13-8-9-16(25)17(26)10-13/h8-10,12H,2-7,11H2,1H3,(H,29,31)
InChi Info:
AuxInfo=1/1/N:1,2,32,31,3,33,30,20,21,24,15,12,19,5,6,22,23,4,16,7,8,9,28,10,26,25,13,11,18,29,17,14,27/rA:33nCCCCCCCCCCNCNSCCONCCCCCCClClSCNCCCC/rB:s1;s2;s3;s4;d5;s6;s7;s8;d9;s10;d11;d8s12;s10;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s23;s22;s9;d7s27;d4s28;s6;s30;s31;s5s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22Cl2N4OS2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.1295 |
Area: | 731.298 |
Solvation: | -3.15297 |
Coulombic: | -37.9917 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 517.495 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.7 |
LogP (Chemaxon): | 7.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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