Chemical ID: 4705870

c1cc2c(cc1Br)cc(s2)C(=O)O
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

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Descriptor Annotations

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