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Chemical ID: 3990737
Chemical ID:
3990737
Name [?]:
3-chloro-6-fluoro-benzothiophene-2-carboxylic acid
SMILES [?]:
c1cc2c(cc1F)sc(c2Cl)C(=O)O
InChi [?]:
InChI=1/C9H4ClFO2S/c10-7-5-2-1-4(11)3-6(5)14-8(7)9(12)13/h1-3H,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,5,6,3,4,10,9,12,11,7,13,14,8/E:(12,13)/rA:14nCCCCCCFSCCClCOO/rB:s1;d2;s3;d4;d1s5;s6;s4;s8;s3d9;s10;s9;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H4ClFO2S |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.39367 |
Area: | 358.36 |
Solvation: | -2.56534 |
Coulombic: | -31.6634 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 230.644 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.7 |
LogP (Chemaxon): | 3.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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