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Chemical ID: 4084773
Chemical ID:
4084773
Name [?]:
None
SMILES [?]:
COc1ccc(cc1C=c2c(=O)n3c4ccccc4nc3s2)Br
InChi [?]:
InChI=1/C17H11BrN2O2S/c1-22-14-7-6-11(18)8-10(14)9-15-16(21)20-13-5-3-2-4-12(13)19-17(20)23-15/h2-9H,1H3
InChi Info:
AuxInfo=1/0/N:1,17,16,18,15,5,4,7,9,8,6,19,14,3,10,11,21,23,20,13,12,2,22/rA:23nCOCCCCCCCCCONCCCCCCNCSBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s13d20;s10s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H11BrN2O2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0518 |
Area: | 507.994 |
Solvation: | -2.64808 |
Coulombic: | -32.2408 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 387.252 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.49 |
LogP (Chemaxon): | 4.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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