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Chemical ID: 4485162
Chemical ID:
4485162
Name [?]:
None
SMILES [?]:
CSc1ccc(cc1)C2c3c(=O)c4cc(ccc4oc3C(=O)N2c5nccs5)Br
InChi [?]:
InChI=1/C21H13BrN2O3S2/c1-28-13-5-2-11(3-6-13)17-16-18(25)14-10-12(22)4-7-15(14)27-19(16)20(26)24(17)21-23-8-9-29-21/h2-10,17H,1H3
InChi Info:
AuxInfo=1/0/N:1,5,7,16,4,8,17,26,27,14,6,15,3,13,18,10,9,11,20,21,24,29,25,23,12,22,19,2,28/E:(2,3)(5,6)/rA:29cCSCCCCCCCCCOCCCCCCOCCONCNCCSBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;d10s19;s20;d21;s9s21;s23;d24;s25;d26;s24s27;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H13BrN2O3S2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5114 |
Area: | 611.099 |
Solvation: | -3.76613 |
Coulombic: | -40.7645 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 485.376 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.1 |
LogP (Chemaxon): | 5.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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