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Chemical ID: 4705870
Chemical ID:
4705870
Name [?]:
5-bromobenzothiophene-2-carboxylic acid
SMILES [?]:
c1cc2c(cc1Br)cc(s2)C(=O)O
InChi [?]:
InChI=1/C9H5BrO2S/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,2,5,8,4,6,3,9,11,7,12,13,10/E:(11,12)/rA:13nCCCCCCBrCCSCOO/rB:s1;d2;s3;d4;d1s5;s6;s4;d8;s3s9;s9;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H5BrO2S |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.50066 |
Area: | 361.77 |
Solvation: | -1.54358 |
Coulombic: | -29.1093 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 257.105 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.8 |
LogP (Chemaxon): | 3.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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