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Chemical ID: 5271422
Chemical ID:
5271422
Name [?]:
None
SMILES [?]:
Cc1c(sc(n1)N2C(c3c(=O)c4cc(ccc4oc3C2=O)Br)c5ccccc5)C
InChi [?]:
InChI=1/C22H15BrN2O3S/c1-11-12(2)29-22(24-11)25-18(13-6-4-3-5-7-13)17-19(26)15-10-14(23)8-9-16(15)28-20(17)21(25)27/h3-10,18H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,26,25,27,24,28,15,16,13,2,3,23,14,12,17,9,8,10,19,20,5,22,6,7,11,21,18,4/E:(4,5)(6,7)/rA:29cCCCSCNNCCCOCCCCCCOCCOBrCCCCCCC/rB:s1;d2;s3;s4;s2d5;s5;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;d9s18;s7s19;d20;s14;s8;s23;d24;s25;d26;d23s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H15BrN2O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5019 |
Area: | 595.756 |
Solvation: | -3.39198 |
Coulombic: | -40.5783 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 467.336 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.76 |
LogP (Chemaxon): | 4.56 |
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.
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