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Chemical ID: 7244543
Chemical ID:
7244543
Name [?]:
3-(5-benzothiazol-2-yl-2-furyl)prop-2-enoic acid
SMILES [?]:
c1ccc2c(c1)nc(s2)c3ccc(o3)C=CC(=O)O
InChi [?]:
InChI=1/C14H9NO3S/c16-13(17)8-6-9-5-7-11(18-9)14-15-10-3-1-2-4-12(10)19-14/h1-8H,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,12,15,11,16,13,5,10,4,17,8,7,18,19,14,9/E:(16,17)/rA:19nCCCCCCNCSCCCCOCCCOO/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;d10;s11;d12;s10s13;s13;w15;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H9NO3S |
All Atoms: | 28 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.81892 |
Area: | 467.47 |
Solvation: | -2.86784 |
Coulombic: | -41.8109 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 271.292 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.07 |
LogP (Chemaxon): | 3.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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