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Chemical ID: 6505455
Chemical ID:
6505455
Name [?]:
1-(5-bromobenzothiophen-3-yl)ethanone
SMILES [?]:
CC(=O)c1csc2c1cc(cc2)Br
InChi [?]:
InChI=1/C10H7BrOS/c1-6(12)9-5-13-10-3-2-7(11)4-8(9)10/h2-5H,1H3
InChi Info:
AuxInfo=1/0/N:1,11,12,9,5,2,10,8,4,7,13,3,6/rA:13nCCOCCSCCCCCCBr/rB:s1;d2;s2;d4;s5;s6;s4s7;d8;s9;d10;d7s11;s10;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H7BrOS |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.30673 |
Area: | 358.218 |
Solvation: | -1.64873 |
Coulombic: | -8.7433 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 255.132 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.35 |
LogP (Chemaxon): | 3.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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