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Chemical ID: 5563370
Chemical ID:
5563370
Name [?]:
None
SMILES [?]:
COc1cc(c(cc1OCc2ccccc2)Br)C=c3c(=O)n4c5ccccc5nc4s3
InChi [?]:
InChI=1/C24H17BrN2O3S/c1-29-20-11-16(17(25)13-21(20)30-14-15-7-3-2-4-8-15)12-22-23(28)27-19-10-6-5-9-18(19)26-24(27)31-22/h2-13H,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,13,15,26,25,12,16,27,24,4,18,7,10,11,5,6,28,23,3,8,19,20,30,17,29,22,21,2,9,31/E:(3,4)(7,8)/rA:31nCOCCCCCCOCCCCCCCBrCCCONCCCCCCNCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s6;s5;w18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s28;s22d29;s19s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H17BrN2O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9402 |
Area: | 646.982 |
Solvation: | -5.23434 |
Coulombic: | -40.02 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 493.373 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.85 |
LogP (Chemaxon): | 6.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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