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Chemical ID: 4123740
Chemical ID:
4123740
Name [?]:
5-(2-thienyl)isoxazole-3-carboxylic acid
SMILES [?]:
c1cc(sc1)c2cc(no2)C(=O)O
InChi [?]:
InChI=1/C8H5NO3S/c10-8(11)5-4-6(12-9-5)7-2-1-3-13-7/h1-4H,(H,10,11)
InChi Info:
AuxInfo=1/1/N:1,2,5,7,8,6,3,11,9,12,13,10,4/E:(10,11)/rA:13nCCCSCCCCNOCOO/rB:s1;d2;s3;d1s4;s3;d6;s7;d8;s6s9;s8;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H5NO3S |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.51539 |
Area: | 356.703 |
Solvation: | -2.40219 |
Coulombic: | -32.8824 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 195.196 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.26 |
LogP (Chemaxon): | 1.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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